tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C25H27ClFN5O3S — CID 164874449

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 164874449) has the molecular formula C25H27ClFN5O3S and a molecular weight of 532.04 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 164874449
• Molecular Formula: C25H27ClFN5O3S
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.15
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: CCn1cnc(-c2cc3c(cc2F)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N3Cc2ccc(Cl)cc2)n1
• InChI: InChI=1S/C25H27ClFN5O3S/c1-5-31-14-28-22(30-31)17-10-20-21(11-18(17)27)36-13-19(29-24(34)35-25(2,3)4)23(33)32(20)12-15-6-8-16(26)9-7-15/h6-11,14,19H,5,12-13H2,1-4H3,(H,29,34)/t19-/m0/s1
• InChIKey: MALQJLNCHROCTJ-IBGZPJMESA-N
• XLogP: 5.29
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 164874449) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is CCn1cnc(-c2cc3c(cc2F)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N3Cc2ccc(Cl)cc2)n1.

What is the InChIKey of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The InChIKey is MALQJLNCHROCTJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27ClFN5O3S/c1-5-31-14-28-22(30-31)17-10-20-21(11-18(17)27)36-13-19(29-24(34)35-25(2,3)4)23(33)32(20)12-15-6-8-16(26)9-7-15/h6-11,14,19H,5,12-13H2,1-4H3,(H,29,34)/t19-/m0/s1.

What are the key properties of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 532.04 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 164874449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).