1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide

C26H29ClN4O2S — CID 20801125

IUPAC1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide
SMILESCC(C)CN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIInChI=1S/C26H29ClN4O2S/c1-17(2)15-30-11-9-19(10-12-30)28-26(32)22-13-18-5-3-4-6-21(18)31(22)16-20-14-23(33-29-20)24-7-8-25(27)34-24/h3-8,13-14,17,19H,9-12,15-16H2,1-2H3,(H,28,32)
InChIKeyJRJAYUPBVNFANK-UHFFFAOYSA-N
MW497.06 g/mol
LogP5.91
Rot. Bonds7

About 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide (PubChem CID 20801125) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide
PubChem CID20801125
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide
SMILESCC(C)CN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIInChI=1S/C26H29ClN4O2S/c1-17(2)15-30-11-9-19(10-12-30)28-26(32)22-13-18-5-3-4-6-21(18)31(22)16-20-14-23(33-29-20)24-7-8-25(27)34-24/h3-8,13-14,17,19H,9-12,15-16H2,1-2H3,(H,28,32)
InChIKeyJRJAYUPBVNFANK-UHFFFAOYSA-N
XLogP5.91
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.91
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-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide?
The IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide (CID 20801125) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide.
What is the SMILES notation for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide?
The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide is CC(C)CN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1.
What is the InChIKey of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide?
The InChIKey is JRJAYUPBVNFANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c1-17(2)15-30-11-9-19(10-12-30)28-26(32)22-13-18-5-3-4-6-21(18)31(22)16-20-14-23(33-29-20)24-7-8-25(27)34-24/h3-8,13-14,17,19H,9-12,15-16H2,1-2H3,(H,28,32).
What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide?
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide has a molecular weight of 497.06 g/mol, XLogP of 5.91, 7 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-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide is sourced from PubChem (CID 20801125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).