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

C31H36ClN5O5 — CID 71667658

IUPACN-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2cc(Cl)c(C(=O)N[C@H]3CCC[C@H](O)[C@@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C31H36ClN5O5/c1-18-5-2-3-7-25(18)36-11-13-37(14-12-36)26-16-21(32)20(29(40)33-22-6-4-8-27(38)28(22)39)15-23(26)34-30(41)24-17-42-31(35-24)19-9-10-19/h2-3,5,7,15-17,19,22,27-28,38-39H,4,6,8-14H2,1H3,(H,33,40)(H,34,41)/t22-,27-,28+/m0/s1
InChIKeyKTBHTIZBLQKCQQ-QLCOJLISSA-N
MW594.11 g/mol
LogP4.10
Rot. Bonds7

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

N-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide (PubChem CID 71667658) has the molecular formula C31H36ClN5O5 and a molecular weight of 594.11 g/mol. Its IUPAC name is N-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide
PubChem CID71667658
Molecular FormulaC31H36ClN5O5
Molecular Weight594.11 g/mol
Exact Mass593.24
IUPAC NameN-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2cc(Cl)c(C(=O)N[C@H]3CCC[C@H](O)[C@@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C31H36ClN5O5/c1-18-5-2-3-7-25(18)36-11-13-37(14-12-36)26-16-21(32)20(29(40)33-22-6-4-8-27(38)28(22)39)15-23(26)34-30(41)24-17-42-31(35-24)19-9-10-19/h2-3,5,7,15-17,19,22,27-28,38-39H,4,6,8-14H2,1H3,(H,33,40)(H,34,41)/t22-,27-,28+/m0/s1
InChIKeyKTBHTIZBLQKCQQ-QLCOJLISSA-N
XLogP4.10
TPSA131.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.11
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide (CID 71667658) is N-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide is Cc1ccccc1N1CCN(c2cc(Cl)c(C(=O)N[C@H]3CCC[C@H](O)[C@@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1.
What is the InChIKey of N-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide?
The InChIKey is KTBHTIZBLQKCQQ-QLCOJLISSA-N. The full InChI is InChI=1S/C31H36ClN5O5/c1-18-5-2-3-7-25(18)36-11-13-37(14-12-36)26-16-21(32)20(29(40)33-22-6-4-8-27(38)28(22)39)15-23(26)34-30(41)24-17-42-31(35-24)19-9-10-19/h2-3,5,7,15-17,19,22,27-28,38-39H,4,6,8-14H2,1H3,(H,33,40)(H,34,41)/t22-,27-,28+/m0/s1.
What are the key properties of N-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide?
N-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide has a molecular weight of 594.11 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 71667658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).