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

C20H25F2N3O2S — CID 159098416

IUPACN-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide
SMILESC=S1(=O)CCN(CCN(Cc2c(F)cccc2F)C(=O)C2=CC(C)=NC2)CC1
InChIInChI=1S/C20H25F2N3O2S/c1-15-12-16(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/h3-5,12H,2,6-11,13-14H2,1H3
InChIKeyBTPZSZHGFRKYJQ-UHFFFAOYSA-N
MW409.50 g/mol
LogP1.73
Rot. Bonds6

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

N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide (PubChem CID 159098416) has the molecular formula C20H25F2N3O2S and a molecular weight of 409.50 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide
PubChem CID159098416
Molecular FormulaC20H25F2N3O2S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC NameN-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide
SMILESC=S1(=O)CCN(CCN(Cc2c(F)cccc2F)C(=O)C2=CC(C)=NC2)CC1
InChIInChI=1S/C20H25F2N3O2S/c1-15-12-16(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/h3-5,12H,2,6-11,13-14H2,1H3
InChIKeyBTPZSZHGFRKYJQ-UHFFFAOYSA-N
XLogP1.73
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(thian-4-yl)ethyl]-2H-pyrrole-3-carboxamide
CID 152974641
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CID 130313146
1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 756967
N-[(2,6-difluorophenyl)methyl]-N-methylacetamide
CID 166206862
7-fluoro-N-propyl-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-2-carboxamide
CID 126801365
2-fluoro-N-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 110753364
1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114930567
6-(2-fluorophenyl)-3-methyl-N-propyl-N-(2-pyrrolidin-1-ylethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
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CID 46027755
N-benzyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110670033
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CID 46078929

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide (CID 159098416) is N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide is C=S1(=O)CCN(CCN(Cc2c(F)cccc2F)C(=O)C2=CC(C)=NC2)CC1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide?
The InChIKey is BTPZSZHGFRKYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2S/c1-15-12-16(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/h3-5,12H,2,6-11,13-14H2,1H3.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide?
N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide has a molecular weight of 409.50 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethyl]-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 159098416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).