1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

C22H29N4O2S+ — CID 8557237

About 1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 8557237) has the molecular formula C22H29N4O2S+ and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
• PubChem CID: 8557237
• Molecular Formula: C22H29N4O2S+
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.20
• IUPAC Name: 1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
• SMILES: NC(=O)C1CC[NH+](CC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)CC1
• InChI: InChI=1S/C22H28N4O2S/c23-21(28)17-10-12-25(13-11-17)15-20(27)26(14-16-6-2-1-3-7-16)22-24-18-8-4-5-9-19(18)29-22/h1-3,6-7,17H,4-5,8-15H2,(H2,23,28)/p+1
• InChIKey: PMTFADBAGTWMJI-UHFFFAOYSA-O
• XLogP: 1.34
• TPSA: 80.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?

The IUPAC name of 1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 8557237) is 1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide.

What is the SMILES notation for 1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?

The canonical SMILES for 1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide is NC(=O)C1CC[NH+](CC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)CC1.

What is the InChIKey of 1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?

The InChIKey is PMTFADBAGTWMJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N4O2S/c23-21(28)17-10-12-25(13-11-17)15-20(27)26(14-16-6-2-1-3-7-16)22-24-18-8-4-5-9-19(18)29-22/h1-3,6-7,17H,4-5,8-15H2,(H2,23,28)/p+1.

What are the key properties of 1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?

1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8557237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).