benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C23H22ClN3O3S — CID 91437497

IUPACbenzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(C1CCCN1C(=O)OCc1ccccc1)N(Cc1ccccc1Cl)c1nccs1
InChIInChI=1S/C23H22ClN3O3S/c24-19-10-5-4-9-18(19)15-27(22-25-12-14-31-22)21(28)20-11-6-13-26(20)23(29)30-16-17-7-2-1-3-8-17/h1-5,7-10,12,14,20H,6,11,13,15-16H2
InChIKeyQKPRUSAFYNNBLI-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.13
Rot. Bonds6

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

benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91437497) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID91437497
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Namebenzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(C1CCCN1C(=O)OCc1ccccc1)N(Cc1ccccc1Cl)c1nccs1
InChIInChI=1S/C23H22ClN3O3S/c24-19-10-5-4-9-18(19)15-27(22-25-12-14-31-22)21(28)20-11-6-13-26(20)23(29)30-16-17-7-2-1-3-8-17/h1-5,7-10,12,14,20H,6,11,13,15-16H2
InChIKeyQKPRUSAFYNNBLI-UHFFFAOYSA-N
XLogP5.13
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-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
benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91181028
ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid
CID 90844499
benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90993617
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 (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate
CID 102413104
benzyl 2-[methyl(phenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 14614673
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 91437497) is benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is O=C(C1CCCN1C(=O)OCc1ccccc1)N(Cc1ccccc1Cl)c1nccs1.
What is the InChIKey of benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is QKPRUSAFYNNBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c24-19-10-5-4-9-18(19)15-27(22-25-12-14-31-22)21(28)20-11-6-13-26(20)23(29)30-16-17-7-2-1-3-8-17/h1-5,7-10,12,14,20H,6,11,13,15-16H2.
What are the key properties of benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 455.97 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91437497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).