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

C31H28F4N4O6S2 — CID 122681864

IUPACbenzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
SMILESO=C(CNC(=O)C(c1nc2cc(F)c(-c3cccc(NC(=O)OCc4ccccc4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F)NC1CC1
InChIInChI=1S/C31H28F4N4O6S2/c32-23-15-24-25(14-22(23)19-7-4-8-21(13-19)38-30(42)45-17-18-5-2-1-3-6-18)46-29(39-24)27(47(43,44)12-11-31(33,34)35)28(41)36-16-26(40)37-20-9-10-20/h1-8,13-15,20,27H,9-12,16-17H2,(H,36,41)(H,37,40)(H,38,42)
InChIKeyVWZUFXDGIIJZKP-UHFFFAOYSA-N
MW692.71 g/mol
LogP5.65
Rot. Bonds12

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

benzyl N-[3-[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 122681864) has the molecular formula C31H28F4N4O6S2 and a molecular weight of 692.71 g/mol. Its IUPAC name is benzyl N-[3-[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 Namebenzyl N-[3-[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 CID122681864
Molecular FormulaC31H28F4N4O6S2
Molecular Weight692.71 g/mol
Exact Mass692.14
IUPAC Namebenzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
SMILESO=C(CNC(=O)C(c1nc2cc(F)c(-c3cccc(NC(=O)OCc4ccccc4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F)NC1CC1
InChIInChI=1S/C31H28F4N4O6S2/c32-23-15-24-25(14-22(23)19-7-4-8-21(13-19)38-30(42)45-17-18-5-2-1-3-6-18)46-29(39-24)27(47(43,44)12-11-31(33,34)35)28(41)36-16-26(40)37-20-9-10-20/h1-8,13-15,20,27H,9-12,16-17H2,(H,36,41)(H,37,40)(H,38,42)
InChIKeyVWZUFXDGIIJZKP-UHFFFAOYSA-N
XLogP5.65
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.71
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[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 benzyl N-[3-[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 122681864) is benzyl N-[3-[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 benzyl N-[3-[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 benzyl N-[3-[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 O=C(CNC(=O)C(c1nc2cc(F)c(-c3cccc(NC(=O)OCc4ccccc4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F)NC1CC1.
What is the InChIKey of benzyl N-[3-[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 VWZUFXDGIIJZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N4O6S2/c32-23-15-24-25(14-22(23)19-7-4-8-21(13-19)38-30(42)45-17-18-5-2-1-3-6-18)46-29(39-24)27(47(43,44)12-11-31(33,34)35)28(41)36-16-26(40)37-20-9-10-20/h1-8,13-15,20,27H,9-12,16-17H2,(H,36,41)(H,37,40)(H,38,42).
What are the key properties of benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
benzyl N-[3-[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 692.71 g/mol, XLogP of 5.65, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[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 122681864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).