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

C27H30N4O5S — CID 91460577

IUPACbenzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCCN(OC)C(=O)c1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)cc1
InChIInChI=1S/C27H30N4O5S/c1-3-16-30(35-2)24(32)21-11-13-22(14-12-21)31(26-28-15-18-37-26)25(33)23-10-7-17-29(23)27(34)36-19-20-8-5-4-6-9-20/h4-6,8-9,11-15,18,23H,3,7,10,16-17,19H2,1-2H3
InChIKeyHKOOSBJVKVXOCZ-UHFFFAOYSA-N
MW522.63 g/mol
LogP5.02
Rot. Bonds9

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

benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91460577) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID91460577
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Namebenzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCCN(OC)C(=O)c1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)cc1
InChIInChI=1S/C27H30N4O5S/c1-3-16-30(35-2)24(32)21-11-13-22(14-12-21)31(26-28-15-18-37-26)25(33)23-10-7-17-29(23)27(34)36-19-20-8-5-4-6-9-20/h4-6,8-9,11-15,18,23H,3,7,10,16-17,19H2,1-2H3
InChIKeyHKOOSBJVKVXOCZ-UHFFFAOYSA-N
XLogP5.02
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid
CID 90844499
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-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90726129
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-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91181028
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-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91437497
benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 90714678
benzyl 2-[methyl(phenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 14614673

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 91460577) is benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is CCCN(OC)C(=O)c1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)cc1.
What is the InChIKey of benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is HKOOSBJVKVXOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-3-16-30(35-2)24(32)21-11-13-22(14-12-21)31(26-28-15-18-37-26)25(33)23-10-7-17-29(23)27(34)36-19-20-8-5-4-6-9-20/h4-6,8-9,11-15,18,23H,3,7,10,16-17,19H2,1-2H3.
What are the key properties of benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 522.63 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91460577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).