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

C13H23ClN6O2S — CID 166600310

IUPAC(3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCCc2nnc(N)s2)C1.Cl
InChIInChI=1S/C13H22N6O2S.ClH/c1-8(20)19-6-9(2-3-10(14)7-19)12(21)16-5-4-11-17-18-13(15)22-11;/h9-10H,2-7,14H2,1H3,(H2,15,18)(H,16,21);1H/t9-,10+;/m1./s1
InChIKeyYBWFSMOYQSDXHZ-UXQCFNEQSA-N
MW362.89 g/mol
LogP-0.21
Rot. Bonds4

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

(3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride (PubChem CID 166600310) has the molecular formula C13H23ClN6O2S and a molecular weight of 362.89 g/mol. Its IUPAC name is (3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride
PubChem CID166600310
Molecular FormulaC13H23ClN6O2S
Molecular Weight362.89 g/mol
Exact Mass362.13
IUPAC Name(3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCCc2nnc(N)s2)C1.Cl
InChIInChI=1S/C13H22N6O2S.ClH/c1-8(20)19-6-9(2-3-10(14)7-19)12(21)16-5-4-11-17-18-13(15)22-11;/h9-10H,2-7,14H2,1H3,(H2,15,18)(H,16,21);1H/t9-,10+;/m1./s1
InChIKeyYBWFSMOYQSDXHZ-UXQCFNEQSA-N
XLogP-0.21
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.89
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride
CID 166599061
(3R)-1-acetyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidine-3-carboxamide
CID 97188621
(1R,8R,9S)-11-acetyl-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169416828
(3S)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-propanoylpiperidine-3-carboxamide
CID 97273284
(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-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide
CID 165425694
(3S)-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
CID 97188368
(3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide
CID 165418285
1-N,1-N-dimethyl-3-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide
CID 72857111
1-acetyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]piperidine-4-carboxamide
CID 110746479
(3S)-1-cyclopropyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97150664
1-cyclopentyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidine-3-carboxamide
CID 72885646

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride?
The IUPAC name of (3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride (CID 166600310) is (3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride is CC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCCc2nnc(N)s2)C1.Cl.
What is the InChIKey of (3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride?
The InChIKey is YBWFSMOYQSDXHZ-UXQCFNEQSA-N. The full InChI is InChI=1S/C13H22N6O2S.ClH/c1-8(20)19-6-9(2-3-10(14)7-19)12(21)16-5-4-11-17-18-13(15)22-11;/h9-10H,2-7,14H2,1H3,(H2,15,18)(H,16,21);1H/t9-,10+;/m1./s1.
What are the key properties of (3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride?
(3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride has a molecular weight of 362.89 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride is sourced from PubChem (CID 166600310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).