(1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride

C13H22ClN3O2S — CID 155939301

IUPAC(1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride
SMILESCCc1csc(CNC(=O)[C@H]2CC[C@@H](O)[C@H](N)C2)n1.Cl
InChIInChI=1S/C13H21N3O2S.ClH/c1-2-9-7-19-12(16-9)6-15-13(18)8-3-4-11(17)10(14)5-8;/h7-8,10-11,17H,2-6,14H2,1H3,(H,15,18);1H/t8-,10+,11+;/m0./s1
InChIKeyVTFMTACUHFFTJP-RUEVCVNKSA-N
MW319.86 g/mol
LogP1.23
Rot. Bonds4

About (1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride

(1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride (PubChem CID 155939301) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride
PubChem CID155939301
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Name(1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride
SMILESCCc1csc(CNC(=O)[C@H]2CC[C@@H](O)[C@H](N)C2)n1.Cl
InChIInChI=1S/C13H21N3O2S.ClH/c1-2-9-7-19-12(16-9)6-15-13(18)8-3-4-11(17)10(14)5-8;/h7-8,10-11,17H,2-6,14H2,1H3,(H,15,18);1H/t8-,10+,11+;/m0./s1
InChIKeyVTFMTACUHFFTJP-RUEVCVNKSA-N
XLogP1.23
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 66008151
(1S,3R,4R)-3-amino-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxycyclopentane-1-carboxamide
CID 154818526
3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
CID 63042984
N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide;dihydrochloride
CID 119839235
(1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 155938702
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119882280
cis-(1S,3R)-3-amino-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 56908759
(1S,3S,4S)-3-amino-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-hydroxycyclopentane-1-carboxamide
CID 155503945
N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 50970588
N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide
CID 61044449
3-[(4R)-2,5-dioxoimidazolidin-4-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]propanamide
CID 97130974
2-[[(4-butylcyclohexanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244970

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride (CID 155939301) is (1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride is CCc1csc(CNC(=O)[C@H]2CC[C@@H](O)[C@H](N)C2)n1.Cl.
What is the InChIKey of (1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride?
The InChIKey is VTFMTACUHFFTJP-RUEVCVNKSA-N. The full InChI is InChI=1S/C13H21N3O2S.ClH/c1-2-9-7-19-12(16-9)6-15-13(18)8-3-4-11(17)10(14)5-8;/h7-8,10-11,17H,2-6,14H2,1H3,(H,15,18);1H/t8-,10+,11+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride?
(1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride has a molecular weight of 319.86 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155939301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).