N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide

C21H31N3O3S — CID 42681444

IUPACN-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc(C2CN(C(=S)NC(C)C)CC2C(=O)NCC2CC2)c1OC
InChIInChI=1S/C21H31N3O3S/c1-13(2)23-21(28)24-11-16(15-6-5-7-18(26-3)19(15)27-4)17(12-24)20(25)22-10-14-8-9-14/h5-7,13-14,16-17H,8-12H2,1-4H3,(H,22,25)(H,23,28)
InChIKeyGSGLYGNJUKURJL-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.53
Rot. Bonds7

About N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide

N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide (PubChem CID 42681444) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
PubChem CID42681444
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC NameN-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc(C2CN(C(=S)NC(C)C)CC2C(=O)NCC2CC2)c1OC
InChIInChI=1S/C21H31N3O3S/c1-13(2)23-21(28)24-11-16(15-6-5-7-18(26-3)19(15)27-4)17(12-24)20(25)22-10-14-8-9-14/h5-7,13-14,16-17H,8-12H2,1-4H3,(H,22,25)(H,23,28)
InChIKeyGSGLYGNJUKURJL-UHFFFAOYSA-N
XLogP2.53
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152927
4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681431
(3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152900
(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152361
4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681441
(3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93152374
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152884
4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681425
(3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 93152392
(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152932
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
CID 93152257
(3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide
CID 93152857

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide (CID 42681444) is N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide is COc1cccc(C2CN(C(=S)NC(C)C)CC2C(=O)NCC2CC2)c1OC.
What is the InChIKey of N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The InChIKey is GSGLYGNJUKURJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-13(2)23-21(28)24-11-16(15-6-5-7-18(26-3)19(15)27-4)17(12-24)20(25)22-10-14-8-9-14/h5-7,13-14,16-17H,8-12H2,1-4H3,(H,22,25)(H,23,28).
What are the key properties of N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide has a molecular weight of 405.56 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42681444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).