N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

C25H26N4O3S4 — CID 22253992

About N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (PubChem CID 22253992) has the molecular formula C25H26N4O3S4 and a molecular weight of 558.78 g/mol. Its IUPAC name is N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
• PubChem CID: 22253992
• Molecular Formula: C25H26N4O3S4
• Molecular Weight: 558.78 g/mol
• Exact Mass: 558.09
• IUPAC Name: N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
• SMILES: O=S(=O)(NCC1CCC(Nc2nc3c(s2)CCSc2ccccc2-3)CC1)c1ccc(-c2ccon2)s1
• InChI: InChI=1S/C25H26N4O3S4/c30-36(31,23-10-9-21(34-23)19-11-13-32-29-19)26-15-16-5-7-17(8-6-16)27-25-28-24-18-3-1-2-4-20(18)33-14-12-22(24)35-25/h1-4,9-11,13,16-17,26H,5-8,12,14-15H2,(H,27,28)
• InChIKey: KNQOZRZBMLVWFF-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 97.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.78
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?

The IUPAC name of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (CID 22253992) is N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.

What is the SMILES notation for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?

The canonical SMILES for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is O=S(=O)(NCC1CCC(Nc2nc3c(s2)CCSc2ccccc2-3)CC1)c1ccc(-c2ccon2)s1.

What is the InChIKey of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?

The InChIKey is KNQOZRZBMLVWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S4/c30-36(31,23-10-9-21(34-23)19-11-13-32-29-19)26-15-16-5-7-17(8-6-16)27-25-28-24-18-3-1-2-4-20(18)33-14-12-22(24)35-25/h1-4,9-11,13,16-17,26H,5-8,12,14-15H2,(H,27,28).

What are the key properties of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?

N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide has a molecular weight of 558.78 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 22253992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).