(3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride

C14H25ClN6O2 — CID 166599061

IUPAC(3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCCc2n[nH]c(C)n2)C1.Cl
InChIInChI=1S/C14H24N6O2.ClH/c1-9-17-13(19-18-9)5-6-16-14(22)11-3-4-12(15)8-20(7-11)10(2)21;/h11-12H,3-8,15H2,1-2H3,(H,16,22)(H,17,18,19);1H/t11-,12+;/m1./s1
InChIKeyKCVVYMOIQWQOKW-LYCTWNKOSA-N
MW344.85 g/mol
LogP-0.22
Rot. Bonds4

About (3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride

(3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride (PubChem CID 166599061) has the molecular formula C14H25ClN6O2 and a molecular weight of 344.85 g/mol. Its IUPAC name is (3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride
PubChem CID166599061
Molecular FormulaC14H25ClN6O2
Molecular Weight344.85 g/mol
Exact Mass344.17
IUPAC Name(3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCCc2n[nH]c(C)n2)C1.Cl
InChIInChI=1S/C14H24N6O2.ClH/c1-9-17-13(19-18-9)5-6-16-14(22)11-3-4-12(15)8-20(7-11)10(2)21;/h11-12H,3-8,15H2,1-2H3,(H,16,22)(H,17,18,19);1H/t11-,12+;/m1./s1
InChIKeyKCVVYMOIQWQOKW-LYCTWNKOSA-N
XLogP-0.22
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride
CID 166600310
(3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide
CID 165425694
(3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide
CID 165421933
(3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide
CID 165417779
cyclopropyl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
CID 110196456
1-(4-cyano-2,6-difluorophenyl)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
CID 166204275
(3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide
CID 165418285
(1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride
CID 171708045
4-amino-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 103796117
1-acetyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide
CID 64510407
(3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride
CID 166598822
(3R)-1-acetyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidine-3-carboxamide
CID 97188621

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride?
The IUPAC name of (3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride (CID 166599061) is (3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride is CC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCCc2n[nH]c(C)n2)C1.Cl.
What is the InChIKey of (3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride?
The InChIKey is KCVVYMOIQWQOKW-LYCTWNKOSA-N. The full InChI is InChI=1S/C14H24N6O2.ClH/c1-9-17-13(19-18-9)5-6-16-14(22)11-3-4-12(15)8-20(7-11)10(2)21;/h11-12H,3-8,15H2,1-2H3,(H,16,22)(H,17,18,19);1H/t11-,12+;/m1./s1.
What are the key properties of (3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride?
(3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride has a molecular weight of 344.85 g/mol, XLogP of -0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride is sourced from PubChem (CID 166599061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).