N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide

C36H40N6O2S2 — CID 16739537

About N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide

N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide (PubChem CID 16739537) has the molecular formula C36H40N6O2S2 and a molecular weight of 652.89 g/mol. Its IUPAC name is N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
• PubChem CID: 16739537
• Molecular Formula: C36H40N6O2S2
• Molecular Weight: 652.89 g/mol
• Exact Mass: 652.27
• IUPAC Name: N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
• SMILES: CCC(CC)NC(=O)Nc1ccc(Sc2cnc(NC(=O)c3ccc(-n4cc(CN5CCCCC5)c5ccccc54)cc3)s2)cc1
• InChI: InChI=1S/C36H40N6O2S2/c1-3-27(4-2)38-35(44)39-28-14-18-30(19-15-28)45-33-22-37-36(46-33)40-34(43)25-12-16-29(17-13-25)42-24-26(23-41-20-8-5-9-21-41)31-10-6-7-11-32(31)42/h6-7,10-19,22,24,27H,3-5,8-9,20-21,23H2,1-2H3,(H,37,40,43)(H2,38,39,44)
• InChIKey: WIOYCXHCLLNOGO-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.89
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide?

The IUPAC name of N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide (CID 16739537) is N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide.

What is the SMILES notation for N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide?

The canonical SMILES for N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide is CCC(CC)NC(=O)Nc1ccc(Sc2cnc(NC(=O)c3ccc(-n4cc(CN5CCCCC5)c5ccccc54)cc3)s2)cc1.

What is the InChIKey of N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide?

The InChIKey is WIOYCXHCLLNOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O2S2/c1-3-27(4-2)38-35(44)39-28-14-18-30(19-15-28)45-33-22-37-36(46-33)40-34(43)25-12-16-29(17-13-25)42-24-26(23-41-20-8-5-9-21-41)31-10-6-7-11-32(31)42/h6-7,10-19,22,24,27H,3-5,8-9,20-21,23H2,1-2H3,(H,37,40,43)(H2,38,39,44).

What are the key properties of N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide?

N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide has a molecular weight of 652.89 g/mol, XLogP of 8.79, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide is sourced from PubChem (CID 16739537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).