3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide

C27H32N4O7S2 — CID 138374724

About 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide

3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide (PubChem CID 138374724) has the molecular formula C27H32N4O7S2 and a molecular weight of 588.71 g/mol. Its IUPAC name is 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide
• PubChem CID: 138374724
• Molecular Formula: C27H32N4O7S2
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.17
• IUPAC Name: 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide
• SMILES: O=C(CNC(=O)C(c1nc2cc(-c3cccc(C(=O)NCCCO)c3)ccc2s1)S(=O)(=O)CCCO)NC1CC1
• InChI: InChI=1S/C27H32N4O7S2/c32-11-2-10-28-25(35)19-5-1-4-17(14-19)18-6-9-22-21(15-18)31-27(39-22)24(40(37,38)13-3-12-33)26(36)29-16-23(34)30-20-7-8-20/h1,4-6,9,14-15,20,24,32-33H,2-3,7-8,10-13,16H2,(H,28,35)(H,29,36)(H,30,34)
• InChIKey: FAIBNCDKBOKSAA-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 174.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide?

The IUPAC name of 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide (CID 138374724) is 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide.

What is the SMILES notation for 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide?

The canonical SMILES for 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide is O=C(CNC(=O)C(c1nc2cc(-c3cccc(C(=O)NCCCO)c3)ccc2s1)S(=O)(=O)CCCO)NC1CC1.

What is the InChIKey of 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide?

The InChIKey is FAIBNCDKBOKSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O7S2/c32-11-2-10-28-25(35)19-5-1-4-17(14-19)18-6-9-22-21(15-18)31-27(39-22)24(40(37,38)13-3-12-33)26(36)29-16-23(34)30-20-7-8-20/h1,4-6,9,14-15,20,24,32-33H,2-3,7-8,10-13,16H2,(H,28,35)(H,29,36)(H,30,34).

What are the key properties of 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide?

3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide has a molecular weight of 588.71 g/mol, XLogP of 1.31, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide is sourced from PubChem (CID 138374724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).