2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

C31H37N5O4 — CID 71234519

IUPAC2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)N[C@H]3CCC[C@H](O)C3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C31H37N5O4/c1-20-5-2-3-8-27(20)35-13-15-36(16-14-35)28-12-11-22(29(38)32-23-6-4-7-24(37)18-23)17-25(28)33-30(39)26-19-40-31(34-26)21-9-10-21/h2-3,5,8,11-12,17,19,21,23-24,37H,4,6-7,9-10,13-16,18H2,1H3,(H,32,38)(H,33,39)/t23-,24-/m0/s1
InChIKeyROUHJDSXZMCIMV-ZEQRLZLVSA-N
MW543.67 g/mol
LogP4.47
Rot. Bonds7

About 2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 71234519) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID71234519
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Name2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)N[C@H]3CCC[C@H](O)C3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C31H37N5O4/c1-20-5-2-3-8-27(20)35-13-15-36(16-14-35)28-12-11-22(29(38)32-23-6-4-7-24(37)18-23)17-25(28)33-30(39)26-19-40-31(34-26)21-9-10-21/h2-3,5,8,11-12,17,19,21,23-24,37H,4,6-7,9-10,13-16,18H2,1H3,(H,32,38)(H,33,39)/t23-,24-/m0/s1
InChIKeyROUHJDSXZMCIMV-ZEQRLZLVSA-N
XLogP4.47
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (CID 71234519) is 2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)N[C@H]3CCC[C@H](O)C3)cc2NC(=O)c2coc(C3CC3)n2)CC1.
What is the InChIKey of 2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is ROUHJDSXZMCIMV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-20-5-2-3-8-27(20)35-13-15-36(16-14-35)28-12-11-22(29(38)32-23-6-4-7-24(37)18-23)17-25(28)33-30(39)26-19-40-31(34-26)21-9-10-21/h2-3,5,8,11-12,17,19,21,23-24,37H,4,6-7,9-10,13-16,18H2,1H3,(H,32,38)(H,33,39)/t23-,24-/m0/s1.
What are the key properties of 2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 71234519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).