5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide

C27H38N4O4S — CID 155547477

IUPAC5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
SMILESCc1ccccc1CNC1CCC(CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIInChI=1S/C27H38N4O4S/c1-19-4-2-3-5-22(19)17-28-23-10-6-20(7-11-23)18-36(33,34)31-14-12-24(13-15-31)29-27(32)25-16-26(35-30-25)21-8-9-21/h2-5,16,20-21,23-24,28H,6-15,17-18H2,1H3,(H,29,32)
InChIKeyGRLRSJZBFKLGRV-UHFFFAOYSA-N
MW514.69 g/mol
LogP3.73
Rot. Bonds9

About 5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide

5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide (PubChem CID 155547477) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is 5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
PubChem CID155547477
Molecular FormulaC27H38N4O4S
Molecular Weight514.69 g/mol
Exact Mass514.26
IUPAC Name5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
SMILESCc1ccccc1CNC1CCC(CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIInChI=1S/C27H38N4O4S/c1-19-4-2-3-5-22(19)17-28-23-10-6-20(7-11-23)18-36(33,34)31-14-12-24(13-15-31)29-27(32)25-16-26(35-30-25)21-8-9-21/h2-5,16,20-21,23-24,28H,6-15,17-18H2,1H3,(H,29,32)
InChIKeyGRLRSJZBFKLGRV-UHFFFAOYSA-N
XLogP3.73
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide (CID 155547477) is 5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide is Cc1ccccc1CNC1CCC(CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1.
What is the InChIKey of 5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is GRLRSJZBFKLGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-19-4-2-3-5-22(19)17-28-23-10-6-20(7-11-23)18-36(33,34)31-14-12-24(13-15-31)29-27(32)25-16-26(35-30-25)21-8-9-21/h2-5,16,20-21,23-24,28H,6-15,17-18H2,1H3,(H,29,32).
What are the key properties of 5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[1-[[4-[(2-methylphenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 155547477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).