(1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide

C17H23N5O3S — CID 155912192

IUPAC(1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(CCn1cccn1)N[C@H]1CC[C@H](C(=O)NCc2cscn2)C[C@@H]1O
InChIInChI=1S/C17H23N5O3S/c23-15-8-12(17(25)18-9-13-10-26-11-19-13)2-3-14(15)21-16(24)4-7-22-6-1-5-20-22/h1,5-6,10-12,14-15,23H,2-4,7-9H2,(H,18,25)(H,21,24)/t12-,14-,15-/m0/s1
InChIKeyBKVMPSDCHDBPCQ-QEJZJMRPSA-N
MW377.47 g/mol
LogP0.69
Rot. Bonds7

About (1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide

(1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 155912192) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide
PubChem CID155912192
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name(1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(CCn1cccn1)N[C@H]1CC[C@H](C(=O)NCc2cscn2)C[C@@H]1O
InChIInChI=1S/C17H23N5O3S/c23-15-8-12(17(25)18-9-13-10-26-11-19-13)2-3-14(15)21-16(24)4-7-22-6-1-5-20-22/h1,5-6,10-12,14-15,23H,2-4,7-9H2,(H,18,25)(H,21,24)/t12-,14-,15-/m0/s1
InChIKeyBKVMPSDCHDBPCQ-QEJZJMRPSA-N
XLogP0.69
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 163341511
(1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide
CID 162629062
4-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63824173
N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 157013196
N-[(1S,2S,4S)-2-hydroxy-4-(2-pyrazol-1-ylethylcarbamoyl)cyclohexyl]-6-oxo-1H-pyridine-2-carboxamide
CID 157014672
N-(2-aminocyclopropyl)-3-pyrazol-1-ylpropanamide
CID 43593652
N-cyclopropyl-3-pyrazol-1-ylpropanamide
CID 60706933
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CID 155909946
(1R,3R,4S)-4-hydroxy-3-methoxy-N-(2-pyrazol-1-ylethyl)cyclohexane-1-carboxamide
CID 135105960
3-pyrazol-1-yl-1-[(3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
CID 97209859
(1S,3S,4S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-hydroxy-N-(3-pyrazol-1-ylpropyl)cyclopentane-1-carboxamide
CID 157015089
(1S,3R,4R)-3-hydroxy-N-(pyridin-2-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)butanoylamino]cyclopentane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide (CID 155912192) is (1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide is O=C(CCn1cccn1)N[C@H]1CC[C@H](C(=O)NCc2cscn2)C[C@@H]1O.
What is the InChIKey of (1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is BKVMPSDCHDBPCQ-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H23N5O3S/c23-15-8-12(17(25)18-9-13-10-26-11-19-13)2-3-14(15)21-16(24)4-7-22-6-1-5-20-22/h1,5-6,10-12,14-15,23H,2-4,7-9H2,(H,18,25)(H,21,24)/t12-,14-,15-/m0/s1.
What are the key properties of (1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide?
(1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 155912192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).