N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide

C18H14N6O2S2 — CID 121032746

About N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide

N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide (PubChem CID 121032746) has the molecular formula C18H14N6O2S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide
• PubChem CID: 121032746
• Molecular Formula: C18H14N6O2S2
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.06
• IUPAC Name: N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide
• SMILES: Cc1nc2cc(NC(=O)Cc3csc(NC(=O)c4ncccn4)n3)ccc2s1
• InChI: InChI=1S/C18H14N6O2S2/c1-10-21-13-7-11(3-4-14(13)28-10)22-15(25)8-12-9-27-18(23-12)24-17(26)16-19-5-2-6-20-16/h2-7,9H,8H2,1H3,(H,22,25)(H,23,24,26)
• InChIKey: WKXKPARJHQJHCM-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide?

The IUPAC name of N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide (CID 121032746) is N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide?

The canonical SMILES for N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide is Cc1nc2cc(NC(=O)Cc3csc(NC(=O)c4ncccn4)n3)ccc2s1.

What is the InChIKey of N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide?

The InChIKey is WKXKPARJHQJHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S2/c1-10-21-13-7-11(3-4-14(13)28-10)22-15(25)8-12-9-27-18(23-12)24-17(26)16-19-5-2-6-20-16/h2-7,9H,8H2,1H3,(H,22,25)(H,23,24,26).

What are the key properties of N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide?

N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 121032746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).