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

C31H29FN4O6S2 — CID 122682371

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

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

benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (PubChem CID 122682371) has the molecular formula C31H29FN4O6S2 and a molecular weight of 636.73 g/mol. Its IUPAC name is benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
PubChem CID122682371
Molecular FormulaC31H29FN4O6S2
Molecular Weight636.73 g/mol
Exact Mass636.15
IUPAC Namebenzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-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)C1CC1)NC1CC1
InChIInChI=1S/C31H29FN4O6S2/c32-24-15-25-26(14-23(24)19-7-4-8-21(13-19)35-31(39)42-17-18-5-2-1-3-6-18)43-30(36-25)28(44(40,41)22-11-12-22)29(38)33-16-27(37)34-20-9-10-20/h1-8,13-15,20,22,28H,9-12,16-17H2,(H,33,38)(H,34,37)(H,35,39)
InChIKeyUIEIBCGPRGYODE-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

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

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Related Compounds

benzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate
CID 138632215
US10173991, Example 608
CID 137375044
2-[5-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89961927
2-[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89969715
US10173991, Example 8
CID 91824172
US10173991, Example 550
CID 122681792
US10173991, Example 577
CID 122681801
US10173991, Example 551
CID 122681805
US10173991, Example 553
CID 122681864
US10173991, Example 552
CID 122681870
US10173991, Example 377
CID 122682085
US10173991, Example 248
CID 137374956

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (CID 122682371) is benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-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]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-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)C1CC1)NC1CC1.
What is the InChIKey of benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
The InChIKey is UIEIBCGPRGYODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O6S2/c32-24-15-25-26(14-23(24)19-7-4-8-21(13-19)35-31(39)42-17-18-5-2-1-3-6-18)43-30(36-25)28(44(40,41)22-11-12-22)29(38)33-16-27(37)34-20-9-10-20/h1-8,13-15,20,22,28H,9-12,16-17H2,(H,33,38)(H,34,37)(H,35,39).
What are the key properties of benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-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-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is sourced from PubChem (CID 122682371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).