N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide

C98H127Cl2F5N18O10S5 — CID 159988382

About N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide

N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide (PubChem CID 159988382) has the molecular formula C98H127Cl2F5N18O10S5 and a molecular weight of 2043.44 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• PubChem CID: 159988382
• Molecular Formula: C98H127Cl2F5N18O10S5
• Molecular Weight: 2043.44 g/mol
• Exact Mass: 2040.79
• IUPAC Name: N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• SMILES: C=S1(=O)CCN(CCN(Cc2c(Cl)cccc2Cl)C(=O)C2=CC(C)=NC2)CC1.C=S1(=O)CCN(CCN(Cc2c(F)cccc2F)C(=O)C2=CC(C)=NC2)CC1.C=S1(=O)CCN(CCN(Cc2cccc(F)c2F)C(=O)C2=CC(C)=NC2)CC1.C=S1(=O)CCN(CCN(Cc2cccc(N)c2)C(=O)c2cc(C)[nH]n2)CC1.C=S1(=O)CCN(CCN(Cc2ccccc2F)C(=O)c2cc(C)[nH]n2)CC1
• InChI: InChI=1S/C20H25Cl2N3O2S.2C20H25F2N3O2S.C19H25FN4O2S.C19H27N5O2S/c2*1-15-12-16(13-23-15)20(26)25(14-17-18(21)4-3-5-19(17)22)7-6-24-8-10-28(2,27)11-9-24;1-15-12-17(13-23-15)20(26)25(14-16-4-3-5-18(21)19(16)22)7-6-24-8-10-28(2,27)11-9-24;1-15-13-18(22-21-15)19(25)24(14-16-5-3-4-6-17(16)20)8-7-23-9-11-27(2,26)12-10-23;1-15-12-18(22-21-15)19(25)24(14-16-4-3-5-17(20)13-16)7-6-23-8-10-27(2,26)11-9-23/h3*3-5,12H,2,6-11,13-14H2,1H3;3-6,13H,2,7-12,14H2,1H3,(H,21,22);3-5,12-13H,2,6-11,14,20H2,1H3,(H,21,22)
• InChIKey: OGPWSGMTAYYSES-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 323.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2043.44
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide?

The IUPAC name of N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide (CID 159988382) is N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide.

What is the SMILES notation for N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide?

The canonical SMILES for N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide is C=S1(=O)CCN(CCN(Cc2c(Cl)cccc2Cl)C(=O)C2=CC(C)=NC2)CC1.C=S1(=O)CCN(CCN(Cc2c(F)cccc2F)C(=O)C2=CC(C)=NC2)CC1.C=S1(=O)CCN(CCN(Cc2cccc(F)c2F)C(=O)C2=CC(C)=NC2)CC1.C=S1(=O)CCN(CCN(Cc2cccc(N)c2)C(=O)c2cc(C)[nH]n2)CC1.C=S1(=O)CCN(CCN(Cc2ccccc2F)C(=O)c2cc(C)[nH]n2)CC1.

What is the InChIKey of N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide?

The InChIKey is OGPWSGMTAYYSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O2S.2C20H25F2N3O2S.C19H25FN4O2S.C19H27N5O2S/c2*1-15-12-16(13-23-15)20(26)25(14-17-18(21)4-3-5-19(17)22)7-6-24-8-10-28(2,27)11-9-24;1-15-12-17(13-23-15)20(26)25(14-16-4-3-5-18(21)19(16)22)7-6-24-8-10-28(2,27)11-9-24;1-15-13-18(22-21-15)19(25)24(14-16-5-3-4-6-17(16)20)8-7-23-9-11-27(2,26)12-10-23;1-15-12-18(22-21-15)19(25)24(14-16-4-3-5-17(20)13-16)7-6-23-8-10-27(2,26)11-9-23/h3*3-5,12H,2,6-11,13-14H2,1H3;3-6,13H,2,7-12,14H2,1H3,(H,21,22);3-5,12-13H,2,6-11,14,20H2,1H3,(H,21,22).

What are the key properties of N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide?

N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide has a molecular weight of 2043.44 g/mol, XLogP of 8.71, 30 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-aminophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,3-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 159988382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).