(3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate

C32H27F4N5O6S2 — CID 137394657

About (3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate

(3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (PubChem CID 137394657) has the molecular formula C32H27F4N5O6S2 and a molecular weight of 717.72 g/mol. Its IUPAC name is (3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: (3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
• PubChem CID: 137394657
• Molecular Formula: C32H27F4N5O6S2
• Molecular Weight: 717.72 g/mol
• Exact Mass: 717.13
• IUPAC Name: (3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
• SMILES: N#Cc1cccc(COC(=O)Nc2ccc(-c3cc4sc(C(C(=O)NCC(=O)NC5CC5)S(=O)(=O)CCC(F)(F)F)nc4cc3F)cc2)c1
• InChI: InChI=1S/C32H27F4N5O6S2/c33-24-14-25-26(13-23(24)20-4-6-22(7-5-20)40-31(44)47-17-19-3-1-2-18(12-19)15-37)48-30(41-25)28(49(45,46)11-10-32(34,35)36)29(43)38-16-27(42)39-21-8-9-21/h1-7,12-14,21,28H,8-11,16-17H2,(H,38,43)(H,39,42)(H,40,44)
• InChIKey: QRSCYQJGOANLHA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 167.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.72
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

The IUPAC name of (3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (CID 137394657) is (3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

What is the SMILES notation for (3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

The canonical SMILES for (3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is N#Cc1cccc(COC(=O)Nc2ccc(-c3cc4sc(C(C(=O)NCC(=O)NC5CC5)S(=O)(=O)CCC(F)(F)F)nc4cc3F)cc2)c1.

What is the InChIKey of (3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

The InChIKey is QRSCYQJGOANLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4N5O6S2/c33-24-14-25-26(13-23(24)20-4-6-22(7-5-20)40-31(44)47-17-19-3-1-2-18(12-19)15-37)48-30(41-25)28(49(45,46)11-10-32(34,35)36)29(43)38-16-27(42)39-21-8-9-21/h1-7,12-14,21,28H,8-11,16-17H2,(H,38,43)(H,39,42)(H,40,44).

What are the key properties of (3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

(3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate has a molecular weight of 717.72 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is sourced from PubChem (CID 137394657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).