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

C22H19Cl2N3O3S — CID 90726129

IUPACbenzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(C1CCCN1C(=O)OCc1ccccc1)N(c1ccc(Cl)c(Cl)c1)c1nccs1
InChIInChI=1S/C22H19Cl2N3O3S/c23-17-9-8-16(13-18(17)24)27(21-25-10-12-31-21)20(28)19-7-4-11-26(19)22(29)30-14-15-5-2-1-3-6-15/h1-3,5-6,8-10,12-13,19H,4,7,11,14H2
InChIKeyFSWAUMCOILJTIG-UHFFFAOYSA-N
MW476.39 g/mol
LogP5.92
Rot. Bonds5

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

benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90726129) has the molecular formula C22H19Cl2N3O3S and a molecular weight of 476.39 g/mol. Its IUPAC name is benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID90726129
Molecular FormulaC22H19Cl2N3O3S
Molecular Weight476.39 g/mol
Exact Mass475.05
IUPAC Namebenzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(C1CCCN1C(=O)OCc1ccccc1)N(c1ccc(Cl)c(Cl)c1)c1nccs1
InChIInChI=1S/C22H19Cl2N3O3S/c23-17-9-8-16(13-18(17)24)27(21-25-10-12-31-21)20(28)19-7-4-11-26(19)22(29)30-14-15-5-2-1-3-6-15/h1-3,5-6,8-10,12-13,19H,4,7,11,14H2
InChIKeyFSWAUMCOILJTIG-UHFFFAOYSA-N
XLogP5.92
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91270592
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-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91437497
benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91181028
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
pyridin-4-ylmethyl 2-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90717753
benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90993617
benzyl 2-[(3-hydroxyphenyl)-phenylcarbamoyl]pyrrolidine-1-carboxylate
CID 90904602
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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 90726129) is benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is O=C(C1CCCN1C(=O)OCc1ccccc1)N(c1ccc(Cl)c(Cl)c1)c1nccs1.
What is the InChIKey of benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FSWAUMCOILJTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3S/c23-17-9-8-16(13-18(17)24)27(21-25-10-12-31-21)20(28)19-7-4-11-26(19)22(29)30-14-15-5-2-1-3-6-15/h1-3,5-6,8-10,12-13,19H,4,7,11,14H2.
What are the key properties of benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 476.39 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90726129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).