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

C21H25ClN4O2S — CID 11487307

IUPAC1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cccn2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIInChI=1S/C21H25ClN4O2S/c1-14(2)25-10-7-15(8-11-25)23-21(27)17-4-3-9-26(17)13-16-12-18(28-24-16)19-5-6-20(22)29-19/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3,(H,23,27)
InChIKeyWRCBYLXCSNUGHJ-UHFFFAOYSA-N
MW432.98 g/mol
LogP4.51
Rot. Bonds6

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

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide (PubChem CID 11487307) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide
PubChem CID11487307
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cccn2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIInChI=1S/C21H25ClN4O2S/c1-14(2)25-10-7-15(8-11-25)23-21(27)17-4-3-9-26(17)13-16-12-18(28-24-16)19-5-6-20(22)29-19/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3,(H,23,27)
InChIKeyWRCBYLXCSNUGHJ-UHFFFAOYSA-N
XLogP4.51
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide?
The IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide (CID 11487307) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide?
The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide is CC(C)N1CCC(NC(=O)c2cccn2Cc2cc(-c3ccc(Cl)s3)on2)CC1.
What is the InChIKey of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide?
The InChIKey is WRCBYLXCSNUGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-14(2)25-10-7-15(8-11-25)23-21(27)17-4-3-9-26(17)13-16-12-18(28-24-16)19-5-6-20(22)29-19/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3,(H,23,27).
What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide?
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide has a molecular weight of 432.98 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 11487307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).