N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

C18H14ClN5OS2 — CID 59857041

About N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59857041) has the molecular formula C18H14ClN5OS2 and a molecular weight of 415.93 g/mol. Its IUPAC name is N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
• PubChem CID: 59857041
• Molecular Formula: C18H14ClN5OS2
• Molecular Weight: 415.93 g/mol
• Exact Mass: 415.03
• IUPAC Name: N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
• SMILES: CNc1nccc(-c2ccc(C(=O)Nc3nc4c(Cl)cc(C)cc4s3)s2)n1
• InChI: InChI=1S/C18H14ClN5OS2/c1-9-7-10(19)15-14(8-9)27-18(23-15)24-16(25)13-4-3-12(26-13)11-5-6-21-17(20-2)22-11/h3-8H,1-2H3,(H,20,21,22)(H,23,24,25)
• InChIKey: SLSKJTKRUUWBKY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.93
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?

The IUPAC name of N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (CID 59857041) is N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?

The canonical SMILES for N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is CNc1nccc(-c2ccc(C(=O)Nc3nc4c(Cl)cc(C)cc4s3)s2)n1.

What is the InChIKey of N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?

The InChIKey is SLSKJTKRUUWBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS2/c1-9-7-10(19)15-14(8-9)27-18(23-15)24-16(25)13-4-3-12(26-13)11-5-6-21-17(20-2)22-11/h3-8H,1-2H3,(H,20,21,22)(H,23,24,25).

What are the key properties of N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?

N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 415.93 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59857041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).