(2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide

C19H26N6O2S — CID 9468369

IUPAC(2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
SMILESCSCC[C@@H](NC(N)=O)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C19H26N6O2S/c1-28-12-10-15(22-19(20)27)18(26)21-14-8-6-13(7-9-14)17-24-23-16-5-3-2-4-11-25(16)17/h6-9,15H,2-5,10-12H2,1H3,(H,21,26)(H3,20,22,27)/t15-/m1/s1
InChIKeyIIMIEBOXNXLTHS-OAHLLOKOSA-N
MW402.52 g/mol
LogP2.40
Rot. Bonds7

About (2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide

(2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide (PubChem CID 9468369) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
PubChem CID9468369
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC Name(2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
SMILESCSCC[C@@H](NC(N)=O)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C19H26N6O2S/c1-28-12-10-15(22-19(20)27)18(26)21-14-8-6-13(7-9-14)17-24-23-16-5-3-2-4-11-25(16)17/h6-9,15H,2-5,10-12H2,1H3,(H,21,26)(H3,20,22,27)/t15-/m1/s1
InChIKeyIIMIEBOXNXLTHS-OAHLLOKOSA-N
XLogP2.40
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide with MolForge

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Related Compounds

2-(carbamoylamino)-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 24636880
N-[(2R)-4-methylsulfanyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]butan-2-yl]furan-2-carboxamide
CID 26554932
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
N-[1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 42945124
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
(2R)-2-(carbamoylamino)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9213493
2-amino-2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264312
2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119264304
N-[(2S)-1-oxo-3-phenyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]furan-2-carboxamide
CID 41323173
2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119264303
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440
(3S)-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 7719778

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
The IUPAC name of (2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide (CID 9468369) is (2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide.
What is the SMILES notation for (2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
The canonical SMILES for (2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide is CSCC[C@@H](NC(N)=O)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of (2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
The InChIKey is IIMIEBOXNXLTHS-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-28-12-10-15(22-19(20)27)18(26)21-14-8-6-13(7-9-14)17-24-23-16-5-3-2-4-11-25(16)17/h6-9,15H,2-5,10-12H2,1H3,(H,21,26)(H3,20,22,27)/t15-/m1/s1.
What are the key properties of (2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
(2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide has a molecular weight of 402.52 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide is sourced from PubChem (CID 9468369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).