N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide

C17H21N5O3S2 — CID 85465252

About N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide

N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide (PubChem CID 85465252) has the molecular formula C17H21N5O3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide.

Molecular Properties

• Compound Name: N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
• PubChem CID: 85465252
• Molecular Formula: C17H21N5O3S2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.11
• IUPAC Name: N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
• SMILES: CNC(=O)CC1CC(=O)NC(SCC(=O)Nc2nc3ccc(C)cc3s2)N1
• InChI: InChI=1S/C17H21N5O3S2/c1-9-3-4-11-12(5-9)27-17(20-11)22-15(25)8-26-16-19-10(6-13(23)18-2)7-14(24)21-16/h3-5,10,16,19H,6-8H2,1-2H3,(H,18,23)(H,21,24)(H,20,22,25)
• InChIKey: IQYGXSMMAGDLHK-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 112.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide?

The IUPAC name of N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide (CID 85465252) is N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide.

What is the SMILES notation for N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide?

The canonical SMILES for N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide is CNC(=O)CC1CC(=O)NC(SCC(=O)Nc2nc3ccc(C)cc3s2)N1.

What is the InChIKey of N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide?

The InChIKey is IQYGXSMMAGDLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S2/c1-9-3-4-11-12(5-9)27-17(20-11)22-15(25)8-26-16-19-10(6-13(23)18-2)7-14(24)21-16/h3-5,10,16,19H,6-8H2,1-2H3,(H,18,23)(H,21,24)(H,20,22,25).

What are the key properties of N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide?

N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide has a molecular weight of 407.52 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide is sourced from PubChem (CID 85465252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).