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

C31H37N5O5 — CID 71224679

IUPAC2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]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)[C@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C31H37N5O5/c1-19-5-2-3-7-25(19)35-13-15-36(16-14-35)26-12-11-21(29(39)32-22-6-4-8-27(37)28(22)38)17-23(26)33-30(40)24-18-41-31(34-24)20-9-10-20/h2-3,5,7,11-12,17-18,20,22,27-28,37-38H,4,6,8-10,13-16H2,1H3,(H,32,39)(H,33,40)/t22-,27-,28+/m1/s1
InChIKeySJZBSXDFXPRCNE-OFEZKSIWSA-N
MW559.67 g/mol
LogP3.44
Rot. Bonds7

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

2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 71224679) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID71224679
Molecular FormulaC31H37N5O5
Molecular Weight559.67 g/mol
Exact Mass559.28
IUPAC Name2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]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)[C@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C31H37N5O5/c1-19-5-2-3-7-25(19)35-13-15-36(16-14-35)26-12-11-21(29(39)32-22-6-4-8-27(37)28(22)38)17-23(26)33-30(40)24-18-41-31(34-24)20-9-10-20/h2-3,5,7,11-12,17-18,20,22,27-28,37-38H,4,6,8-10,13-16H2,1H3,(H,32,39)(H,33,40)/t22-,27-,28+/m1/s1
InChIKeySJZBSXDFXPRCNE-OFEZKSIWSA-N
XLogP3.44
TPSA131.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (CID 71224679) is 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]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)[C@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1.
What is the InChIKey of 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is SJZBSXDFXPRCNE-OFEZKSIWSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-19-5-2-3-7-25(19)35-13-15-36(16-14-35)26-12-11-21(29(39)32-22-6-4-8-27(37)28(22)38)17-23(26)33-30(40)24-18-41-31(34-24)20-9-10-20/h2-3,5,7,11-12,17-18,20,22,27-28,37-38H,4,6,8-10,13-16H2,1H3,(H,32,39)(H,33,40)/t22-,27-,28+/m1/s1.
What are the key properties of 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 71224679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).