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

C31H29FN4O6S2 — CID 137394596

IUPACbenzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-6-fluoro-1,3-benzothiazol-5-yl]phenyl]carbamate
SMILESO=C(CNC(=O)C(c1nc2cc(-c3ccc(NC(=O)OCc4ccccc4)cc3)c(F)cc2s1)S(=O)(=O)C1CC1)NC1CC1
InChIInChI=1S/C31H29FN4O6S2/c32-24-15-26-25(14-23(24)19-6-8-21(9-7-19)35-31(39)42-17-18-4-2-1-3-5-18)36-30(43-26)28(44(40,41)22-12-13-22)29(38)33-16-27(37)34-20-10-11-20/h1-9,14-15,20,22,28H,10-13,16-17H2,(H,33,38)(H,34,37)(H,35,39)
InChIKeyHSXPEYKHKPMPSZ-UHFFFAOYSA-N
MW636.73 g/mol
LogP4.86
Rot. Bonds11

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

benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-6-fluoro-1,3-benzothiazol-5-yl]phenyl]carbamate (PubChem CID 137394596) has the molecular formula C31H29FN4O6S2 and a molecular weight of 636.73 g/mol. Its IUPAC name is benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-6-fluoro-1,3-benzothiazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-6-fluoro-1,3-benzothiazol-5-yl]phenyl]carbamate
PubChem CID137394596
Molecular FormulaC31H29FN4O6S2
Molecular Weight636.73 g/mol
Exact Mass636.15
IUPAC Namebenzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-6-fluoro-1,3-benzothiazol-5-yl]phenyl]carbamate
SMILESO=C(CNC(=O)C(c1nc2cc(-c3ccc(NC(=O)OCc4ccccc4)cc3)c(F)cc2s1)S(=O)(=O)C1CC1)NC1CC1
InChIInChI=1S/C31H29FN4O6S2/c32-24-15-26-25(14-23(24)19-6-8-21(9-7-19)35-31(39)42-17-18-4-2-1-3-5-18)36-30(43-26)28(44(40,41)22-12-13-22)29(38)33-16-27(37)34-20-10-11-20/h1-9,14-15,20,22,28H,10-13,16-17H2,(H,33,38)(H,34,37)(H,35,39)
InChIKeyHSXPEYKHKPMPSZ-UHFFFAOYSA-N
XLogP4.86
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.73
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-6-fluoro-1,3-benzothiazol-5-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-6-fluoro-1,3-benzothiazol-5-yl]phenyl]carbamate (CID 137394596) is benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-6-fluoro-1,3-benzothiazol-5-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-6-fluoro-1,3-benzothiazol-5-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-6-fluoro-1,3-benzothiazol-5-yl]phenyl]carbamate is O=C(CNC(=O)C(c1nc2cc(-c3ccc(NC(=O)OCc4ccccc4)cc3)c(F)cc2s1)S(=O)(=O)C1CC1)NC1CC1.
What is the InChIKey of benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-6-fluoro-1,3-benzothiazol-5-yl]phenyl]carbamate?
The InChIKey is HSXPEYKHKPMPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O6S2/c32-24-15-26-25(14-23(24)19-6-8-21(9-7-19)35-31(39)42-17-18-4-2-1-3-5-18)36-30(43-26)28(44(40,41)22-12-13-22)29(38)33-16-27(37)34-20-10-11-20/h1-9,14-15,20,22,28H,10-13,16-17H2,(H,33,38)(H,34,37)(H,35,39).
What are the key properties of benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-6-fluoro-1,3-benzothiazol-5-yl]phenyl]carbamate?
benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-6-fluoro-1,3-benzothiazol-5-yl]phenyl]carbamate has a molecular weight of 636.73 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-6-fluoro-1,3-benzothiazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 137394596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).