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

C28H26FN5O6S2 — CID 122681870

IUPACbenzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)OCc4ccccc4)nc3)cc2s1
InChIInChI=1S/C28H26FN5O6S2/c1-42(38,39)25(26(36)31-14-24(35)32-18-8-9-18)27-33-21-12-20(29)19(11-22(21)41-27)17-7-10-23(30-13-17)34-28(37)40-15-16-5-3-2-4-6-16/h2-7,10-13,18,25H,8-9,14-15H2,1H3,(H,31,36)(H,32,35)(H,30,34,37)
InChIKeyUCTXRIJOEMMAKQ-UHFFFAOYSA-N
MW611.68 g/mol
LogP3.73
Rot. Bonds10

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

benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate (PubChem CID 122681870) has the molecular formula C28H26FN5O6S2 and a molecular weight of 611.68 g/mol. Its IUPAC name is benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate
PubChem CID122681870
Molecular FormulaC28H26FN5O6S2
Molecular Weight611.68 g/mol
Exact Mass611.13
IUPAC Namebenzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)OCc4ccccc4)nc3)cc2s1
InChIInChI=1S/C28H26FN5O6S2/c1-42(38,39)25(26(36)31-14-24(35)32-18-8-9-18)27-33-21-12-20(29)19(11-22(21)41-27)17-7-10-23(30-13-17)34-28(37)40-15-16-5-3-2-4-6-16/h2-7,10-13,18,25H,8-9,14-15H2,1H3,(H,31,36)(H,32,35)(H,30,34,37)
InChIKeyUCTXRIJOEMMAKQ-UHFFFAOYSA-N
XLogP3.73
TPSA156.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.68
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate?
The IUPAC name of benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate (CID 122681870) is benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)OCc4ccccc4)nc3)cc2s1.
What is the InChIKey of benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate?
The InChIKey is UCTXRIJOEMMAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O6S2/c1-42(38,39)25(26(36)31-14-24(35)32-18-8-9-18)27-33-21-12-20(29)19(11-22(21)41-27)17-7-10-23(30-13-17)34-28(37)40-15-16-5-3-2-4-6-16/h2-7,10-13,18,25H,8-9,14-15H2,1H3,(H,31,36)(H,32,35)(H,30,34,37).
What are the key properties of benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate?
benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate has a molecular weight of 611.68 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 122681870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).