cis-(1R,2S)-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide

C29H26N4O3S — CID 21050968

IUPACcis-(1R,2S)-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)c4cccs4)c3)oc2c1
InChIInChI=1S/C29H26N4O3S/c1-17-11-12-23-24(14-17)36-29(32-23)22-16-30-33-26(22)18-6-4-7-19(15-18)31-28(35)21-9-3-2-8-20(21)27(34)25-10-5-13-37-25/h4-7,10-16,20-21H,2-3,8-9H2,1H3,(H,30,33)(H,31,35)/t20-,21+/m0/s1
InChIKeyNVAUETQEVKDLAE-LEWJYISDSA-N
MW510.62 g/mol
LogP6.88
Rot. Bonds6

About cis-(1R,2S)-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide

cis-(1R,2S)-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide (PubChem CID 21050968) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is cis-(1R,2S)-N-[3-[4-(6-methyl-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-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide
PubChem CID21050968
Molecular FormulaC29H26N4O3S
Molecular Weight510.62 g/mol
Exact Mass510.17
IUPAC Namecis-(1R,2S)-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)c4cccs4)c3)oc2c1
InChIInChI=1S/C29H26N4O3S/c1-17-11-12-23-24(14-17)36-29(32-23)22-16-30-33-26(22)18-6-4-7-19(15-18)31-28(35)21-9-3-2-8-20(21)27(34)25-10-5-13-37-25/h4-7,10-16,20-21H,2-3,8-9H2,1H3,(H,30,33)(H,31,35)/t20-,21+/m0/s1
InChIKeyNVAUETQEVKDLAE-LEWJYISDSA-N
XLogP6.88
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1R,2S)-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[3-[4-(6-methyl-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-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide (CID 21050968) is cis-(1R,2S)-N-[3-[4-(6-methyl-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-(6-methyl-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-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide is Cc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)c4cccs4)c3)oc2c1.
What is the InChIKey of cis-(1R,2S)-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is NVAUETQEVKDLAE-LEWJYISDSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-17-11-12-23-24(14-17)36-29(32-23)22-16-30-33-26(22)18-6-4-7-19(15-18)31-28(35)21-9-3-2-8-20(21)27(34)25-10-5-13-37-25/h4-7,10-16,20-21H,2-3,8-9H2,1H3,(H,30,33)(H,31,35)/t20-,21+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide?
cis-(1R,2S)-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 6.88, 6 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-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 21050968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).