N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide

C23H28N6O3S3 — CID 154653801

About N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide

N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 154653801) has the molecular formula C23H28N6O3S3 and a molecular weight of 532.72 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 154653801
• Molecular Formula: C23H28N6O3S3
• Molecular Weight: 532.72 g/mol
• Exact Mass: 532.14
• IUPAC Name: N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide
• SMILES: CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)NC5CCS(=O)(=O)CC5)cc4s3)C2)nc1
• InChI: InChI=1S/C23H28N6O3S3/c1-33-18-12-24-22(25-13-18)27-16-3-4-17(11-16)28-23-29-19-5-2-14(10-20(19)34-23)21(30)26-15-6-8-35(31,32)9-7-15/h2,5,10,12-13,15-17H,3-4,6-9,11H2,1H3,(H,26,30)(H,28,29)(H,24,25,27)/t16-,17-/m0/s1
• InChIKey: CTKXKCHGYALBOH-IRXDYDNUSA-N
• XLogP: 3.56
• TPSA: 125.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.72
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide (CID 154653801) is N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)NC5CCS(=O)(=O)CC5)cc4s3)C2)nc1.

What is the InChIKey of N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide?

The InChIKey is CTKXKCHGYALBOH-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H28N6O3S3/c1-33-18-12-24-22(25-13-18)27-16-3-4-17(11-16)28-23-29-19-5-2-14(10-20(19)34-23)21(30)26-15-6-8-35(31,32)9-7-15/h2,5,10,12-13,15-17H,3-4,6-9,11H2,1H3,(H,26,30)(H,28,29)(H,24,25,27)/t16-,17-/m0/s1.

What are the key properties of N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide?

N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 532.72 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154653801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).