2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide

C19H25N5O2S — CID 155607934

IUPAC2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide
SMILESCC(Sc1nnc2n1CCCCC2)C(=O)NC1=C(C(N)=O)C2=C(CCC2)C1
InChIInChI=1S/C19H25N5O2S/c1-11(27-19-23-22-15-8-3-2-4-9-24(15)19)18(26)21-14-10-12-6-5-7-13(12)16(14)17(20)25/h11H,2-10H2,1H3,(H2,20,25)(H,21,26)
InChIKeyOUXWZCHQBKXNQA-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.22
Rot. Bonds5

About 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide

2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide (PubChem CID 155607934) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide.

Molecular Properties

Compound Name2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide
PubChem CID155607934
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide
SMILESCC(Sc1nnc2n1CCCCC2)C(=O)NC1=C(C(N)=O)C2=C(CCC2)C1
InChIInChI=1S/C19H25N5O2S/c1-11(27-19-23-22-15-8-3-2-4-9-24(15)19)18(26)21-14-10-12-6-5-7-13(12)16(14)17(20)25/h11H,2-10H2,1H3,(H2,20,25)(H,21,26)
InChIKeyOUXWZCHQBKXNQA-UHFFFAOYSA-N
XLogP2.22
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide with MolForge

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Related Compounds

(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7877190
(2R)-N-(3,5-dichlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7876650
(2S)-N-(methylcarbamoyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877107
(2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7876639
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 41312448
(2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877217
(2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 31107839
(2S)-N-(1,3-benzodioxol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877041
3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid
CID 18072775
1-(4-chlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one
CID 42984359
(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 41167475
methyl 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoate
CID 43378282

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide?
The IUPAC name of 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide (CID 155607934) is 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide.
What is the SMILES notation for 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide?
The canonical SMILES for 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide is CC(Sc1nnc2n1CCCCC2)C(=O)NC1=C(C(N)=O)C2=C(CCC2)C1.
What is the InChIKey of 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide?
The InChIKey is OUXWZCHQBKXNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-11(27-19-23-22-15-8-3-2-4-9-24(15)19)18(26)21-14-10-12-6-5-7-13(12)16(14)17(20)25/h11H,2-10H2,1H3,(H2,20,25)(H,21,26).
What are the key properties of 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide?
2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide is sourced from PubChem (CID 155607934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).