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

C25H24N4O4S — CID 76582851

IUPACbenzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESO=C(NC1CC1)c1ccc(-c2csc(NC(=O)C3CCN3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C25H24N4O4S/c30-22(26-19-10-11-19)18-8-6-17(7-9-18)20-15-34-24(27-20)28-23(31)21-12-13-29(21)25(32)33-14-16-4-2-1-3-5-16/h1-9,15,19,21H,10-14H2,(H,26,30)(H,27,28,31)
InChIKeyGMTHKOQGWIAPFB-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.05
Rot. Bonds7

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

benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate (PubChem CID 76582851) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
PubChem CID76582851
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Namebenzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESO=C(NC1CC1)c1ccc(-c2csc(NC(=O)C3CCN3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C25H24N4O4S/c30-22(26-19-10-11-19)18-8-6-17(7-9-18)20-15-34-24(27-20)28-23(31)21-12-13-29(21)25(32)33-14-16-4-2-1-3-5-16/h1-9,15,19,21H,10-14H2,(H,26,30)(H,27,28,31)
InChIKeyGMTHKOQGWIAPFB-UHFFFAOYSA-N
XLogP4.05
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 24737744
(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-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate
CID 86621876
benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-oxazolidine-3-carboxylate
CID 24956802
(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 59140919
1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 76582843
benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate
CID 24952167
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate
CID 86621869
benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-quinolin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24956445

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate (CID 76582851) is benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate is O=C(NC1CC1)c1ccc(-c2csc(NC(=O)C3CCN3C(=O)OCc3ccccc3)n2)cc1.
What is the InChIKey of benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is GMTHKOQGWIAPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c30-22(26-19-10-11-19)18-8-6-17(7-9-18)20-15-34-24(27-20)28-23(31)21-12-13-29(21)25(32)33-14-16-4-2-1-3-5-16/h1-9,15,19,21H,10-14H2,(H,26,30)(H,27,28,31).
What are the key properties of benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate?
benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 476.56 g/mol, XLogP of 4.05, 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-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 76582851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).