N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide

C18H21ClN6OS — CID 43963408

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide (PubChem CID 43963408) has the molecular formula C18H21ClN6OS and a molecular weight of 404.93 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
• PubChem CID: 43963408
• Molecular Formula: C18H21ClN6OS
• Molecular Weight: 404.93 g/mol
• Exact Mass: 404.12
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
• SMILES: Cc1cc(Cl)cc2sc(N(CCN(C)C)C(=O)c3nnc4n3CCC4)nc12
• InChI: InChI=1S/C18H21ClN6OS/c1-11-9-12(19)10-13-15(11)20-18(27-13)25(8-7-23(2)3)17(26)16-22-21-14-5-4-6-24(14)16/h9-10H,4-8H2,1-3H3
• InChIKey: GBVZBLFCHTXTCX-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 67.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.93
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide (CID 43963408) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide is Cc1cc(Cl)cc2sc(N(CCN(C)C)C(=O)c3nnc4n3CCC4)nc12.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?

The InChIKey is GBVZBLFCHTXTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6OS/c1-11-9-12(19)10-13-15(11)20-18(27-13)25(8-7-23(2)3)17(26)16-22-21-14-5-4-6-24(14)16/h9-10H,4-8H2,1-3H3.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide has a molecular weight of 404.93 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide is sourced from PubChem (CID 43963408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).