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

C25H26BrClN4O2S — CID 10218446

IUPAC3-bromo-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2c(Br)c3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIInChI=1S/C25H26BrClN4O2S/c1-15(2)30-11-9-16(10-12-30)28-25(32)24-23(26)18-5-3-4-6-19(18)31(24)14-17-13-20(33-29-17)21-7-8-22(27)34-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,28,32)
InChIKeySCWJRGNXCKCMBG-UHFFFAOYSA-N
MW561.93 g/mol
LogP6.42
Rot. Bonds6

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

3-bromo-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (PubChem CID 10218446) has the molecular formula C25H26BrClN4O2S and a molecular weight of 561.93 g/mol. Its IUPAC name is 3-bromo-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
PubChem CID10218446
Molecular FormulaC25H26BrClN4O2S
Molecular Weight561.93 g/mol
Exact Mass560.06
IUPAC Name3-bromo-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2c(Br)c3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIInChI=1S/C25H26BrClN4O2S/c1-15(2)30-11-9-16(10-12-30)28-25(32)24-23(26)18-5-3-4-6-19(18)31(24)14-17-13-20(33-29-17)21-7-8-22(27)34-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,28,32)
InChIKeySCWJRGNXCKCMBG-UHFFFAOYSA-N
XLogP6.42
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.93
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The IUPAC name of 3-bromo-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (CID 10218446) is 3-bromo-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.
What is the SMILES notation for 3-bromo-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The canonical SMILES for 3-bromo-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is CC(C)N1CCC(NC(=O)c2c(Br)c3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1.
What is the InChIKey of 3-bromo-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The InChIKey is SCWJRGNXCKCMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN4O2S/c1-15(2)30-11-9-16(10-12-30)28-25(32)24-23(26)18-5-3-4-6-19(18)31(24)14-17-13-20(33-29-17)21-7-8-22(27)34-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,28,32).
What are the key properties of 3-bromo-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
3-bromo-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide has a molecular weight of 561.93 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is sourced from PubChem (CID 10218446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).