1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

C27H29ClN4OS — CID 23647199

IUPAC1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cnc(-c3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C27H29ClN4OS/c1-18(2)31-13-11-22(12-14-31)30-26(33)25-15-20-5-3-4-6-24(20)32(25)17-23-16-29-27(34-23)19-7-9-21(28)10-8-19/h3-10,15-16,18,22H,11-14,17H2,1-2H3,(H,30,33)
InChIKeyFTRYLMSDUSKCSS-UHFFFAOYSA-N
MW493.08 g/mol
LogP6.07
Rot. Bonds6

About 1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (PubChem CID 23647199) has the molecular formula C27H29ClN4OS and a molecular weight of 493.08 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
PubChem CID23647199
Molecular FormulaC27H29ClN4OS
Molecular Weight493.08 g/mol
Exact Mass492.18
IUPAC Name1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cnc(-c3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C27H29ClN4OS/c1-18(2)31-13-11-22(12-14-31)30-26(33)25-15-20-5-3-4-6-24(20)32(25)17-23-16-29-27(34-23)19-7-9-21(28)10-8-19/h3-10,15-16,18,22H,11-14,17H2,1-2H3,(H,30,33)
InChIKeyFTRYLMSDUSKCSS-UHFFFAOYSA-N
XLogP6.07
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.08
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The IUPAC name of 1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (CID 23647199) is 1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cnc(-c3ccc(Cl)cc3)s2)CC1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The InChIKey is FTRYLMSDUSKCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4OS/c1-18(2)31-13-11-22(12-14-31)30-26(33)25-15-20-5-3-4-6-24(20)32(25)17-23-16-29-27(34-23)19-7-9-21(28)10-8-19/h3-10,15-16,18,22H,11-14,17H2,1-2H3,(H,30,33).
What are the key properties of 1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide has a molecular weight of 493.08 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is sourced from PubChem (CID 23647199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).