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

C28H24N4O3S — CID 10206985

IUPACN-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(-c2[nH]ncc2-c2nc3ccccc3o2)cc1)C1CCCCC1C(=O)c1cccs1
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)
InChIKeyVIOXPUQBSGGKFD-UHFFFAOYSA-N
MW496.59 g/mol
LogP6.57
Rot. Bonds6

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

N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide (PubChem CID 10206985) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide
PubChem CID10206985
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC NameN-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(-c2[nH]ncc2-c2nc3ccccc3o2)cc1)C1CCCCC1C(=O)c1cccs1
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)
InChIKeyVIOXPUQBSGGKFD-UHFFFAOYSA-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 N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide (CID 10206985) is 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 N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide is O=C(Nc1ccc(-c2[nH]ncc2-c2nc3ccccc3o2)cc1)C1CCCCC1C(=O)c1cccs1.
What is the InChIKey of N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is VIOXPUQBSGGKFD-UHFFFAOYSA-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).
What are the key properties of N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(thiophene-2-carbonyl)cyclohexane-1-carboxamide?
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 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 10206985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).