N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide

C23H25N4O2S+ — CID 2682986

About N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide

N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide (PubChem CID 2682986) has the molecular formula C23H25N4O2S+ and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide
• PubChem CID: 2682986
• Molecular Formula: C23H25N4O2S+
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.17
• IUPAC Name: N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide
• SMILES: O=C(CCNC(=O)c1ccccc1)Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2
• InChI: InChI=1S/C23H24N4O2S/c28-21(11-13-24-22(29)18-9-5-2-6-10-18)26-23-25-19-12-14-27(16-20(19)30-23)15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,24,29)(H,25,26,28)/p+1
• InChIKey: VMJCRVCFWJIRRG-UHFFFAOYSA-O
• XLogP: 2.04
• TPSA: 75.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide?

The IUPAC name of N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide (CID 2682986) is N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide.

What is the SMILES notation for N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide?

The canonical SMILES for N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccccc1)Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2.

What is the InChIKey of N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide?

The InChIKey is VMJCRVCFWJIRRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N4O2S/c28-21(11-13-24-22(29)18-9-5-2-6-10-18)26-23-25-19-12-14-27(16-20(19)30-23)15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,24,29)(H,25,26,28)/p+1.

What are the key properties of N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide?

N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide has a molecular weight of 421.55 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 2682986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).