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

C22H22N4O3S — CID 91270592

IUPACbenzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESNc1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)cc1
InChIInChI=1S/C22H22N4O3S/c23-17-8-10-18(11-9-17)26(21-24-12-14-30-21)20(27)19-7-4-13-25(19)22(28)29-15-16-5-2-1-3-6-16/h1-3,5-6,8-12,14,19H,4,7,13,15,23H2
InChIKeyDUTSRZFJLJGXIK-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.19
Rot. Bonds5

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

benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91270592) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID91270592
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Namebenzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESNc1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)cc1
InChIInChI=1S/C22H22N4O3S/c23-17-8-10-18(11-9-17)26(21-24-12-14-30-21)20(27)19-7-4-13-25(19)22(28)29-15-16-5-2-1-3-6-16/h1-3,5-6,8-12,14,19H,4,7,13,15,23H2
InChIKeyDUTSRZFJLJGXIK-UHFFFAOYSA-N
XLogP4.19
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90726129
benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91575163
ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid
CID 90844499
benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91460577
benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91430237
benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91181028
pyridin-4-ylmethyl 2-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90717753
benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91437497
benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90993617
tert-butyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123994950
benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 90714678
benzyl 2-[(3-hydroxyphenyl)-phenylcarbamoyl]pyrrolidine-1-carboxylate
CID 90904602

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 91270592) is benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is Nc1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)cc1.
What is the InChIKey of benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DUTSRZFJLJGXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c23-17-8-10-18(11-9-17)26(21-24-12-14-30-21)20(27)19-7-4-13-25(19)22(28)29-15-16-5-2-1-3-6-16/h1-3,5-6,8-12,14,19H,4,7,13,15,23H2.
What are the key properties of benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91270592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).