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

C29H25N5O4S — CID 138632215

IUPACbenzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate
SMILESN#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(NC(=O)OCc4ccccc4)cc3)cc2s1
InChIInChI=1S/C29H25N5O4S/c30-15-23(27(36)31-16-26(35)32-21-11-12-21)28-34-24-13-8-20(14-25(24)39-28)19-6-9-22(10-7-19)33-29(37)38-17-18-4-2-1-3-5-18/h1-10,13-14,21,23H,11-12,16-17H2,(H,31,36)(H,32,35)(H,33,37)
InChIKeyMOERFPPVXQXYQZ-UHFFFAOYSA-N
MW539.62 g/mol
LogP4.71
Rot. Bonds9

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

benzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate (PubChem CID 138632215) has the molecular formula C29H25N5O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is benzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate
PubChem CID138632215
Molecular FormulaC29H25N5O4S
Molecular Weight539.62 g/mol
Exact Mass539.16
IUPAC Namebenzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate
SMILESN#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(NC(=O)OCc4ccccc4)cc3)cc2s1
InChIInChI=1S/C29H25N5O4S/c30-15-23(27(36)31-16-26(35)32-21-11-12-21)28-34-24-13-8-20(14-25(24)39-28)19-6-9-22(10-7-19)33-29(37)38-17-18-4-2-1-3-5-18/h1-10,13-14,21,23H,11-12,16-17H2,(H,31,36)(H,32,35)(H,33,37)
InChIKeyMOERFPPVXQXYQZ-UHFFFAOYSA-N
XLogP4.71
TPSA133.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate (CID 138632215) is benzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate is N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(NC(=O)OCc4ccccc4)cc3)cc2s1.
What is the InChIKey of benzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate?
The InChIKey is MOERFPPVXQXYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4S/c30-15-23(27(36)31-16-26(35)32-21-11-12-21)28-34-24-13-8-20(14-25(24)39-28)19-6-9-22(10-7-19)33-29(37)38-17-18-4-2-1-3-5-18/h1-10,13-14,21,23H,11-12,16-17H2,(H,31,36)(H,32,35)(H,33,37).
What are the key properties of benzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate?
benzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate has a molecular weight of 539.62 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate is sourced from PubChem (CID 138632215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).