methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate

C25H30N4O3S — CID 139964347

IUPACmethyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)N(Cc1cccc(C#N)c1)c1sc(CC2CCCC2)nc1C
InChIInChI=1S/C25H30N4O3S/c1-17-23(33-22(27-17)14-18-7-3-4-8-18)29(16-20-10-5-9-19(13-20)15-26)25(31)28-12-6-11-21(28)24(30)32-2/h5,9-10,13,18,21H,3-4,6-8,11-12,14,16H2,1-2H3/t21-/m0/s1
InChIKeyMLTWXFAFNPHDNO-NRFANRHFSA-N
MW466.61 g/mol
LogP4.82
Rot. Bonds6

About methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 139964347) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate
PubChem CID139964347
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Namemethyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)N(Cc1cccc(C#N)c1)c1sc(CC2CCCC2)nc1C
InChIInChI=1S/C25H30N4O3S/c1-17-23(33-22(27-17)14-18-7-3-4-8-18)29(16-20-10-5-9-19(13-20)15-26)25(31)28-12-6-11-21(28)24(30)32-2/h5,9-10,13,18,21H,3-4,6-8,11-12,14,16H2,1-2H3/t21-/m0/s1
InChIKeyMLTWXFAFNPHDNO-NRFANRHFSA-N
XLogP4.82
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate
CID 139964339
methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate
CID 158934956
N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide
CID 139964342
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225
methyl (2S)-1-[ethyl(phenyl)carbamoyl]piperidine-2-carboxylate
CID 59546408
tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
CID 80710523
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide
CID 79152015
methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate
CID 104930222
3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzonitrile
CID 62545532
3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile
CID 55148231
methyl (2S)-1-[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidine-2-carboxylate
CID 155279562

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate (CID 139964347) is methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)N(Cc1cccc(C#N)c1)c1sc(CC2CCCC2)nc1C.
What is the InChIKey of methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is MLTWXFAFNPHDNO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-17-23(33-22(27-17)14-18-7-3-4-8-18)29(16-20-10-5-9-19(13-20)15-26)25(31)28-12-6-11-21(28)24(30)32-2/h5,9-10,13,18,21H,3-4,6-8,11-12,14,16H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 466.61 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139964347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).