benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C25H26N4O4S — CID 76582822

IUPACbenzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCNC(=O)c1ccc(-c2csc(NC(=O)C3CCCN3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C25H26N4O4S/c1-2-26-22(30)19-12-10-18(11-13-19)20-16-34-24(27-20)28-23(31)21-9-6-14-29(21)25(32)33-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,16,21H,2,6,9,14-15H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyZETMGPREXGKXDJ-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.30
Rot. Bonds7

About benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 76582822) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID76582822
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Namebenzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCNC(=O)c1ccc(-c2csc(NC(=O)C3CCCN3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C25H26N4O4S/c1-2-26-22(30)19-12-10-18(11-13-19)20-16-34-24(27-20)28-23(31)21-9-6-14-29(21)25(32)33-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,16,21H,2,6,9,14-15H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyZETMGPREXGKXDJ-UHFFFAOYSA-N
XLogP4.30
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 24737744
benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
CID 76582851
(4-fluorophenyl)methyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316688
benzyl 2-[[4-[5-(cyclopropylcarbamoyl)-2-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316715
benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316558
benzyl (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 24739662
1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 76582843
benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 24738698
(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 59140919
methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 74316690
benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582846

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 76582822) is benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CCNC(=O)c1ccc(-c2csc(NC(=O)C3CCCN3C(=O)OCc3ccccc3)n2)cc1.
What is the InChIKey of benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZETMGPREXGKXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-2-26-22(30)19-12-10-18(11-13-19)20-16-34-24(27-20)28-23(31)21-9-6-14-29(21)25(32)33-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,16,21H,2,6,9,14-15H2,1H3,(H,26,30)(H,27,28,31).
What are the key properties of benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76582822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).