3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide

C24H32ClN5O2S — CID 10028514

IUPAC3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cc(C(C)(C)C)nn2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIInChI=1S/C24H32ClN5O2S/c1-15(2)29-10-8-16(9-11-29)26-23(31)18-13-21(24(3,4)5)27-30(18)14-17-12-19(32-28-17)20-6-7-22(25)33-20/h6-7,12-13,15-16H,8-11,14H2,1-5H3,(H,26,31)
InChIKeyBGPXQDRSXPTAIS-UHFFFAOYSA-N
MW490.07 g/mol
LogP5.20
Rot. Bonds6

About 3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide

3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide (PubChem CID 10028514) has the molecular formula C24H32ClN5O2S and a molecular weight of 490.07 g/mol. Its IUPAC name is 3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide
PubChem CID10028514
Molecular FormulaC24H32ClN5O2S
Molecular Weight490.07 g/mol
Exact Mass489.20
IUPAC Name3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cc(C(C)(C)C)nn2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIInChI=1S/C24H32ClN5O2S/c1-15(2)29-10-8-16(9-11-29)26-23(31)18-13-21(24(3,4)5)27-30(18)14-17-12-19(32-28-17)20-6-7-22(25)33-20/h6-7,12-13,15-16H,8-11,14H2,1-5H3,(H,26,31)
InChIKeyBGPXQDRSXPTAIS-UHFFFAOYSA-N
XLogP5.20
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.07
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide (CID 10028514) is 3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide is CC(C)N1CCC(NC(=O)c2cc(C(C)(C)C)nn2Cc2cc(-c3ccc(Cl)s3)on2)CC1.
What is the InChIKey of 3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide?
The InChIKey is BGPXQDRSXPTAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O2S/c1-15(2)29-10-8-16(9-11-29)26-23(31)18-13-21(24(3,4)5)27-30(18)14-17-12-19(32-28-17)20-6-7-22(25)33-20/h6-7,12-13,15-16H,8-11,14H2,1-5H3,(H,26,31).
What are the key properties of 3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide?
3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide has a molecular weight of 490.07 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 10028514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).