6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one

C27H29N7O3S3 — CID 170555525

About 6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one

6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one (PubChem CID 170555525) has the molecular formula C27H29N7O3S3 and a molecular weight of 595.78 g/mol. Its IUPAC name is 6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
• PubChem CID: 170555525
• Molecular Formula: C27H29N7O3S3
• Molecular Weight: 595.78 g/mol
• Exact Mass: 595.15
• IUPAC Name: 6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
• SMILES: Cc1nc(C)c(-c2cccc3c(N[C@@H](C)CN4CCN(S(=O)(=O)c5ccc6[nH]c(=O)sc6c5)CC4)ncnc23)s1
• InChI: InChI=1S/C27H29N7O3S3/c1-16(30-26-21-6-4-5-20(24(21)28-15-29-26)25-17(2)31-18(3)38-25)14-33-9-11-34(12-10-33)40(36,37)19-7-8-22-23(13-19)39-27(35)32-22/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,32,35)(H,28,29,30)/t16-/m0/s1
• InChIKey: WDFXWURLUCYZCC-INIZCTEOSA-N
• XLogP: 4.08
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.78
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?

The IUPAC name of 6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one (CID 170555525) is 6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one is Cc1nc(C)c(-c2cccc3c(N[C@@H](C)CN4CCN(S(=O)(=O)c5ccc6[nH]c(=O)sc6c5)CC4)ncnc23)s1.

What is the InChIKey of 6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?

The InChIKey is WDFXWURLUCYZCC-INIZCTEOSA-N. The full InChI is InChI=1S/C27H29N7O3S3/c1-16(30-26-21-6-4-5-20(24(21)28-15-29-26)25-17(2)31-18(3)38-25)14-33-9-11-34(12-10-33)40(36,37)19-7-8-22-23(13-19)39-27(35)32-22/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,32,35)(H,28,29,30)/t16-/m0/s1.

What are the key properties of 6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?

6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one has a molecular weight of 595.78 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 170555525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).