5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(methylaminomethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide

C18H15ClN6OS2 — CID 59856978

About 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(methylaminomethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide

5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(methylaminomethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide (PubChem CID 59856978) has the molecular formula C18H15ClN6OS2 and a molecular weight of 430.95 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(methylaminomethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(methylaminomethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 59856978
• Molecular Formula: C18H15ClN6OS2
• Molecular Weight: 430.95 g/mol
• Exact Mass: 430.04
• IUPAC Name: 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(methylaminomethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
• SMILES: CNCc1cc(Cl)c2nc(NC(=O)c3ccc(-c4ccnc(N)n4)s3)sc2c1
• InChI: InChI=1S/C18H15ClN6OS2/c1-21-8-9-6-10(19)15-14(7-9)28-18(24-15)25-16(26)13-3-2-12(27-13)11-4-5-22-17(20)23-11/h2-7,21H,8H2,1H3,(H2,20,22,23)(H,24,25,26)
• InChIKey: HUBSOSSTRNTRNY-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 105.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.95
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(methylaminomethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide (CID 59856978) is 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(methylaminomethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(methylaminomethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide is CNCc1cc(Cl)c2nc(NC(=O)c3ccc(-c4ccnc(N)n4)s3)sc2c1.

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

The InChIKey is HUBSOSSTRNTRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6OS2/c1-21-8-9-6-10(19)15-14(7-9)28-18(24-15)25-16(26)13-3-2-12(27-13)11-4-5-22-17(20)23-11/h2-7,21H,8H2,1H3,(H2,20,22,23)(H,24,25,26).

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

5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(methylaminomethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 430.95 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(methylaminomethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59856978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).