(3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

C19H21ClN4O4S — CID 137473092

IUPAC(3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCNC(=O)CNC(=O)c1csc(C2CCCN2C(=O)OCc2cccc(Cl)c2)n1
InChIInChI=1S/C19H21ClN4O4S/c1-21-16(25)9-22-17(26)14-11-29-18(23-14)15-6-3-7-24(15)19(27)28-10-12-4-2-5-13(20)8-12/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,21,25)(H,22,26)
InChIKeyRDBRTKUVMNWBFJ-UHFFFAOYSA-N
MW436.92 g/mol
LogP2.75
Rot. Bonds6

About (3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

(3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 137473092) has the molecular formula C19H21ClN4O4S and a molecular weight of 436.92 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID137473092
Molecular FormulaC19H21ClN4O4S
Molecular Weight436.92 g/mol
Exact Mass436.10
IUPAC Name(3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCNC(=O)CNC(=O)c1csc(C2CCCN2C(=O)OCc2cccc(Cl)c2)n1
InChIInChI=1S/C19H21ClN4O4S/c1-21-16(25)9-22-17(26)14-11-29-18(23-14)15-6-3-7-24(15)19(27)28-10-12-4-2-5-13(20)8-12/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,21,25)(H,22,26)
InChIKeyRDBRTKUVMNWBFJ-UHFFFAOYSA-N
XLogP2.75
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
CID 155020607
2-[1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-(methylamino)-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 137473009
2-[1-(6-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-(methylamino)-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 137473096
N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide
CID 23532324
N-[2-(3-chlorophenyl)ethyl]-2-pyrrolidin-2-yl-1,3-thiazole-4-carboxamide
CID 3803357
2-[4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-(methylamino)-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 137473030
N-[2-(3-chlorophenyl)ethyl]-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 3842964
tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
CID 156873975
(3-chlorophenyl)methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46604902
2-[4-[(3-chlorophenyl)methoxy]phenyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 46067877
N-[(3-chlorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-1,3-thiazole-4-carboxamide
CID 53158387
N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 167380255

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (CID 137473092) is (3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is CNC(=O)CNC(=O)c1csc(C2CCCN2C(=O)OCc2cccc(Cl)c2)n1.
What is the InChIKey of (3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is RDBRTKUVMNWBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4S/c1-21-16(25)9-22-17(26)14-11-29-18(23-14)15-6-3-7-24(15)19(27)28-10-12-4-2-5-13(20)8-12/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,21,25)(H,22,26).
What are the key properties of (3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
(3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 436.92 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137473092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).