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

C22H24N4OS — CID 9344246

IUPAC(2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESC[C@@H](Sc1ccccc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C22H24N4OS/c1-16(28-19-11-4-2-5-12-19)22(27)23-18-10-8-9-17(15-18)21-25-24-20-13-6-3-7-14-26(20)21/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3,(H,23,27)/t16-/m1/s1
InChIKeyHKUUHNIXKSIPFM-MRXNPFEDSA-N
MW392.53 g/mol
LogP4.79
Rot. Bonds5

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

(2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (PubChem CID 9344246) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is (2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
PubChem CID9344246
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name(2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESC[C@@H](Sc1ccccc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C22H24N4OS/c1-16(28-19-11-4-2-5-12-19)22(27)23-18-10-8-9-17(15-18)21-25-24-20-13-6-3-7-14-26(20)21/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3,(H,23,27)/t16-/m1/s1
InChIKeyHKUUHNIXKSIPFM-MRXNPFEDSA-N
XLogP4.79
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 43000126
N-[1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
CID 18273350
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
(E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9087543
2-(diethylamino)-2-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 56538244
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide;hydrochloride
CID 119266737
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
CID 41071988
N-[1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
CID 4847387
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 24608968

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The IUPAC name of (2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (CID 9344246) is (2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The canonical SMILES for (2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is C[C@@H](Sc1ccccc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of (2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The InChIKey is HKUUHNIXKSIPFM-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-16(28-19-11-4-2-5-12-19)22(27)23-18-10-8-9-17(15-18)21-25-24-20-13-6-3-7-14-26(20)21/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3,(H,23,27)/t16-/m1/s1.
What are the key properties of (2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
(2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide has a molecular weight of 392.53 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is sourced from PubChem (CID 9344246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).