cis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide

C32H32N4O3S — CID 21050966

IUPACcis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide
SMILESCc1ccc(C(C)C)c2oc(-c3cn[nH]c3-c3cccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)c4cccs4)c3)nc12
InChIInChI=1S/C32H32N4O3S/c1-18(2)22-14-13-19(3)27-30(22)39-32(35-27)25-17-33-36-28(25)20-8-6-9-21(16-20)34-31(38)24-11-5-4-10-23(24)29(37)26-12-7-15-40-26/h6-9,12-18,23-24H,4-5,10-11H2,1-3H3,(H,33,36)(H,34,38)/t23-,24+/m0/s1
InChIKeyPYXXDLVXLQQGBF-BJKOFHAPSA-N
MW552.70 g/mol
LogP8.01
Rot. Bonds7

About cis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide

cis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide (PubChem CID 21050966) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is cis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide
PubChem CID21050966
Molecular FormulaC32H32N4O3S
Molecular Weight552.70 g/mol
Exact Mass552.22
IUPAC Namecis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide
SMILESCc1ccc(C(C)C)c2oc(-c3cn[nH]c3-c3cccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)c4cccs4)c3)nc12
InChIInChI=1S/C32H32N4O3S/c1-18(2)22-14-13-19(3)27-30(22)39-32(35-27)25-17-33-36-28(25)20-8-6-9-21(16-20)34-31(38)24-11-5-4-10-23(24)29(37)26-12-7-15-40-26/h6-9,12-18,23-24H,4-5,10-11H2,1-3H3,(H,33,36)(H,34,38)/t23-,24+/m0/s1
InChIKeyPYXXDLVXLQQGBF-BJKOFHAPSA-N
XLogP8.01
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide
CID 10135614
N-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide
CID 10140440
N-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 10140538
2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide
CID 10141566
N'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide
CID 10157147
N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide
CID 10160711
N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide
CID 10163227
N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]benzamide
CID 10178740
N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide
CID 10179106
N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide
CID 10200155
N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide
CID 10201866
N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2,2-diphenylacetamide
CID 10206299

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide (CID 21050966) is cis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide is Cc1ccc(C(C)C)c2oc(-c3cn[nH]c3-c3cccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)c4cccs4)c3)nc12.
What is the InChIKey of cis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is PYXXDLVXLQQGBF-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-18(2)22-14-13-19(3)27-30(22)39-32(35-27)25-17-33-36-28(25)20-8-6-9-21(16-20)34-31(38)24-11-5-4-10-23(24)29(37)26-12-7-15-40-26/h6-9,12-18,23-24H,4-5,10-11H2,1-3H3,(H,33,36)(H,34,38)/t23-,24+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide?
cis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 552.70 g/mol, XLogP of 8.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 21050966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).