[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate

C24H29ClN6O3S — CID 68809019

IUPAC[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
SMILESCCCc1nn(Cc2cc(-c3ccc(Cl)s3)on2)c(OC(=O)NC2CCN(C(C)C)CC2)c1C#N
InChIInChI=1S/C24H29ClN6O3S/c1-4-5-19-18(13-26)23(33-24(32)27-16-8-10-30(11-9-16)15(2)3)31(28-19)14-17-12-20(34-29-17)21-6-7-22(25)35-21/h6-7,12,15-16H,4-5,8-11,14H2,1-3H3,(H,27,32)
InChIKeyWWEDSOMUPWNWCT-UHFFFAOYSA-N
MW517.06 g/mol
LogP5.09
Rot. Bonds8

About [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate

[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate (PubChem CID 68809019) has the molecular formula C24H29ClN6O3S and a molecular weight of 517.06 g/mol. Its IUPAC name is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Name[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
PubChem CID68809019
Molecular FormulaC24H29ClN6O3S
Molecular Weight517.06 g/mol
Exact Mass516.17
IUPAC Name[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
SMILESCCCc1nn(Cc2cc(-c3ccc(Cl)s3)on2)c(OC(=O)NC2CCN(C(C)C)CC2)c1C#N
InChIInChI=1S/C24H29ClN6O3S/c1-4-5-19-18(13-26)23(33-24(32)27-16-8-10-30(11-9-16)15(2)3)31(28-19)14-17-12-20(34-29-17)21-6-7-22(25)35-21/h6-7,12,15-16H,4-5,8-11,14H2,1-3H3,(H,27,32)
InChIKeyWWEDSOMUPWNWCT-UHFFFAOYSA-N
XLogP5.09
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.06
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 91322746
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 168286183
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-N-(1-propan-2-ylpiperidin-4-yl)-3-N-(2,2,2-trifluoroethyl)pyrazole-3,5-dicarboxamide
CID 10099301
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 10368747
2-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[3-(difluoromethoxy)-2,2-difluoropropoxy]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 67040967
2-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2-difluoro-3-hydroxypropoxy)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 67041166
2-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2-difluoro-3-methoxypropoxy)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 67041221
2-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(difluoromethoxy)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 67041318
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 68807543
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 68807557
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 68807887
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 68808087

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?
The IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate (CID 68809019) is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate.
What is the SMILES notation for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?
The canonical SMILES for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate is CCCc1nn(Cc2cc(-c3ccc(Cl)s3)on2)c(OC(=O)NC2CCN(C(C)C)CC2)c1C#N.
What is the InChIKey of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?
The InChIKey is WWEDSOMUPWNWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3S/c1-4-5-19-18(13-26)23(33-24(32)27-16-8-10-30(11-9-16)15(2)3)31(28-19)14-17-12-20(34-29-17)21-6-7-22(25)35-21/h6-7,12,15-16H,4-5,8-11,14H2,1-3H3,(H,27,32).
What are the key properties of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate has a molecular weight of 517.06 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-cyano-3-propylpyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate is sourced from PubChem (CID 68809019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).