4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide

C31H29N5O3S — CID 86674028

About 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide

4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide (PubChem CID 86674028) has the molecular formula C31H29N5O3S and a molecular weight of 551.67 g/mol. Its IUPAC name is 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide
• PubChem CID: 86674028
• Molecular Formula: C31H29N5O3S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.20
• IUPAC Name: 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide
• SMILES: Cc1csc(NC(=O)c2ccc(-n3ccc4cc(NC(=O)c5ccc(N6CCC(O)CC6)cc5)ccc43)cc2)n1
• InChI: InChI=1S/C31H29N5O3S/c1-20-19-40-31(32-20)34-30(39)22-4-9-26(10-5-22)36-17-12-23-18-24(6-11-28(23)36)33-29(38)21-2-7-25(8-3-21)35-15-13-27(37)14-16-35/h2-12,17-19,27,37H,13-16H2,1H3,(H,33,38)(H,32,34,39)
• InChIKey: QRQKHSPYSVEOKG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide?

The IUPAC name of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide (CID 86674028) is 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide.

What is the SMILES notation for 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide?

The canonical SMILES for 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide is Cc1csc(NC(=O)c2ccc(-n3ccc4cc(NC(=O)c5ccc(N6CCC(O)CC6)cc5)ccc43)cc2)n1.

What is the InChIKey of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide?

The InChIKey is QRQKHSPYSVEOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S/c1-20-19-40-31(32-20)34-30(39)22-4-9-26(10-5-22)36-17-12-23-18-24(6-11-28(23)36)33-29(38)21-2-7-25(8-3-21)35-15-13-27(37)14-16-35/h2-12,17-19,27,37H,13-16H2,1H3,(H,33,38)(H,32,34,39).

What are the key properties of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide?

4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide has a molecular weight of 551.67 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]indol-5-yl]benzamide is sourced from PubChem (CID 86674028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).