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

C28H24N4O3S — CID 21050969

IUPACcis-(1R,2S)-N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(c1cccs1)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(-c2[nH]ncc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C28H24N4O3S/c33-26(24-10-5-15-36-24)19-6-1-2-7-20(19)27(34)30-18-13-11-17(12-14-18)25-21(16-29-32-25)28-31-22-8-3-4-9-23(22)35-28/h3-5,8-16,19-20H,1-2,6-7H2,(H,29,32)(H,30,34)/t19-,20+/m0/s1
InChIKeyVIOXPUQBSGGKFD-VQTJNVASSA-N
MW496.59 g/mol
LogP6.57
Rot. Bonds6

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

cis-(1R,2S)-N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide (PubChem CID 21050969) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is cis-(1R,2S)-N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide
PubChem CID21050969
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Namecis-(1R,2S)-N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(c1cccs1)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(-c2[nH]ncc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C28H24N4O3S/c33-26(24-10-5-15-36-24)19-6-1-2-7-20(19)27(34)30-18-13-11-17(12-14-18)25-21(16-29-32-25)28-31-22-8-3-4-9-23(22)35-28/h3-5,8-16,19-20H,1-2,6-7H2,(H,29,32)(H,30,34)/t19-,20+/m0/s1
InChIKeyVIOXPUQBSGGKFD-VQTJNVASSA-N
XLogP6.57
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[4-[4-(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-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide (CID 21050969) is cis-(1R,2S)-N-[4-[4-(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-[4-[4-(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-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide is O=C(c1cccs1)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(-c2[nH]ncc2-c2nc3ccccc3o2)cc1.
What is the InChIKey of cis-(1R,2S)-N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is VIOXPUQBSGGKFD-VQTJNVASSA-N. The full InChI is InChI=1S/C28H24N4O3S/c33-26(24-10-5-15-36-24)19-6-1-2-7-20(19)27(34)30-18-13-11-17(12-14-18)25-21(16-29-32-25)28-31-22-8-3-4-9-23(22)35-28/h3-5,8-16,19-20H,1-2,6-7H2,(H,29,32)(H,30,34)/t19-,20+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide?
cis-(1R,2S)-N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 6.57, 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-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 21050969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).