N-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

C20H30N4O4S — CID 118947282

IUPACN-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESNC1CCC(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc(C4CC4)on2)C3)CC1
InChIInChI=1S/C20H30N4O4S/c21-13-3-7-17(8-4-13)29(26,27)24-15-5-6-16(24)10-14(9-15)22-20(25)18-11-19(28-23-18)12-1-2-12/h11-17H,1-10,21H2,(H,22,25)/t13?,14?,15-,16+,17?
InChIKeyJYZQPJRVTADXNE-MSJJKYGJSA-N
MW422.55 g/mol
LogP1.88
Rot. Bonds5

About N-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

N-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (PubChem CID 118947282) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
PubChem CID118947282
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC NameN-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESNC1CCC(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc(C4CC4)on2)C3)CC1
InChIInChI=1S/C20H30N4O4S/c21-13-3-7-17(8-4-13)29(26,27)24-15-5-6-16(24)10-14(9-15)22-20(25)18-11-19(28-23-18)12-1-2-12/h11-17H,1-10,21H2,(H,22,25)/t13?,14?,15-,16+,17?
InChIKeyJYZQPJRVTADXNE-MSJJKYGJSA-N
XLogP1.88
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (CID 118947282) is N-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is NC1CCC(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc(C4CC4)on2)C3)CC1.
What is the InChIKey of N-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The InChIKey is JYZQPJRVTADXNE-MSJJKYGJSA-N. The full InChI is InChI=1S/C20H30N4O4S/c21-13-3-7-17(8-4-13)29(26,27)24-15-5-6-16(24)10-14(9-15)22-20(25)18-11-19(28-23-18)12-1-2-12/h11-17H,1-10,21H2,(H,22,25)/t13?,14?,15-,16+,17?.
What are the key properties of N-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
N-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118947282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).