4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide

C20H32N4O3S — CID 66728760

IUPAC4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(Nc2cc(N3CCS(=O)(=O)CC3)ccc2N)CC1
InChIInChI=1S/C20H32N4O3S/c1-14(2)22-20(25)15-3-5-16(6-4-15)23-19-13-17(7-8-18(19)21)24-9-11-28(26,27)12-10-24/h7-8,13-16,23H,3-6,9-12,21H2,1-2H3,(H,22,25)
InChIKeyIIROVMWJBFZTNG-UHFFFAOYSA-N
MW408.57 g/mol
LogP2.00
Rot. Bonds5

About 4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide

4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 66728760) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID66728760
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(Nc2cc(N3CCS(=O)(=O)CC3)ccc2N)CC1
InChIInChI=1S/C20H32N4O3S/c1-14(2)22-20(25)15-3-5-16(6-4-15)23-19-13-17(7-8-18(19)21)24-9-11-28(26,27)12-10-24/h7-8,13-16,23H,3-6,9-12,21H2,1-2H3,(H,22,25)
InChIKeyIIROVMWJBFZTNG-UHFFFAOYSA-N
XLogP2.00
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-amino-5-(2-piperidin-1-ylethoxy)anilino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 66728483
methyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate
CID 178129317
4-[[5-amino-2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 66728446
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 109144515
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylaniline
CID 43164169
1-(4-aminophenyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 82044943
4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 68738456
4-amino-3-(cyclopropylamino)benzamide
CID 63355783
2-methylpropyl 4-(2-amino-5-methylanilino)piperidine-1-carboxylate
CID 69132792
3-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]cyclopentane-1-carboxamide
CID 119863659
4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide
CID 82907239
[5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid
CID 90426627

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 66728760) is 4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)C1CCC(Nc2cc(N3CCS(=O)(=O)CC3)ccc2N)CC1.
What is the InChIKey of 4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is IIROVMWJBFZTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-14(2)22-20(25)15-3-5-16(6-4-15)23-19-13-17(7-8-18(19)21)24-9-11-28(26,27)12-10-24/h7-8,13-16,23H,3-6,9-12,21H2,1-2H3,(H,22,25).
What are the key properties of 4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide?
4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 66728760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).