cyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate

C32H35FN4O5S2 — CID 144885713

IUPACcyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2cc3sc(C(C(=O)NCC(NC4CC4)=C4CCC4)S(=O)(=O)C4CC4)nc3cc2F)cc1)OCC1CC1
InChIInChI=1S/C32H35FN4O5S2/c33-25-15-26-28(14-24(25)19-6-8-22(9-7-19)36-32(39)42-17-18-4-5-18)43-31(37-26)29(44(40,41)23-12-13-23)30(38)34-16-27(20-2-1-3-20)35-21-10-11-21/h6-9,14-15,18,21,23,29,35H,1-5,10-13,16-17H2,(H,34,38)(H,36,39)
InChIKeySMNAQJPGTGQAIH-UHFFFAOYSA-N
MW638.79 g/mol
LogP5.99
Rot. Bonds12

About cyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate

cyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (PubChem CID 144885713) has the molecular formula C32H35FN4O5S2 and a molecular weight of 638.79 g/mol. Its IUPAC name is cyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

Molecular Properties

Compound Namecyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
PubChem CID144885713
Molecular FormulaC32H35FN4O5S2
Molecular Weight638.79 g/mol
Exact Mass638.20
IUPAC Namecyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2cc3sc(C(C(=O)NCC(NC4CC4)=C4CCC4)S(=O)(=O)C4CC4)nc3cc2F)cc1)OCC1CC1
InChIInChI=1S/C32H35FN4O5S2/c33-25-15-26-28(14-24(25)19-6-8-22(9-7-19)36-32(39)42-17-18-4-5-18)43-31(37-26)29(44(40,41)23-12-13-23)30(38)34-16-27(20-2-1-3-20)35-21-10-11-21/h6-9,14-15,18,21,23,29,35H,1-5,10-13,16-17H2,(H,34,38)(H,36,39)
InChIKeySMNAQJPGTGQAIH-UHFFFAOYSA-N
XLogP5.99
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
CID 137394661
(3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
CID 138374743
pyridin-2-ylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
CID 137374950
(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
methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate
CID 122681854
benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
CID 122682370
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 138374670
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide
CID 137374958
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
CID 138374697
2-[6-[4-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 118226914
2-[6-(6-cyano-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
CID 137374964
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-cyclopropyl-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
CID 137375057

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
The IUPAC name of cyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (CID 144885713) is cyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.
What is the SMILES notation for cyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
The canonical SMILES for cyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is O=C(Nc1ccc(-c2cc3sc(C(C(=O)NCC(NC4CC4)=C4CCC4)S(=O)(=O)C4CC4)nc3cc2F)cc1)OCC1CC1.
What is the InChIKey of cyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
The InChIKey is SMNAQJPGTGQAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O5S2/c33-25-15-26-28(14-24(25)19-6-8-22(9-7-19)36-32(39)42-17-18-4-5-18)43-31(37-26)29(44(40,41)23-12-13-23)30(38)34-16-27(20-2-1-3-20)35-21-10-11-21/h6-9,14-15,18,21,23,29,35H,1-5,10-13,16-17H2,(H,34,38)(H,36,39).
What are the key properties of cyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
cyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate has a molecular weight of 638.79 g/mol, XLogP of 5.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl N-[4-[2-[2-[[2-cyclobutylidene-2-(cyclopropylamino)ethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is sourced from PubChem (CID 144885713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).