(3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide

C21H29N3O3S — CID 93154544

IUPAC(3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc(OC)c([C@H]2CN(C(=S)NC3CC3)C[C@H]2C(=O)N2CCCC2)c1
InChIInChI=1S/C21H29N3O3S/c1-26-15-7-8-19(27-2)16(11-15)17-12-24(21(28)22-14-5-6-14)13-18(17)20(25)23-9-3-4-10-23/h7-8,11,14,17-18H,3-6,9-10,12-13H2,1-2H3,(H,22,28)/t17-,18-/m1/s1
InChIKeyQABRLFMHXCDIPP-QZTJIDSGSA-N
MW403.55 g/mol
LogP2.38
Rot. Bonds5

About (3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide

(3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide (PubChem CID 93154544) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is (3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide
PubChem CID93154544
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name(3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc(OC)c([C@H]2CN(C(=S)NC3CC3)C[C@H]2C(=O)N2CCCC2)c1
InChIInChI=1S/C21H29N3O3S/c1-26-15-7-8-19(27-2)16(11-15)17-12-24(21(28)22-14-5-6-14)13-18(17)20(25)23-9-3-4-10-23/h7-8,11,14,17-18H,3-6,9-10,12-13H2,1-2H3,(H,22,28)/t17-,18-/m1/s1
InChIKeyQABRLFMHXCDIPP-QZTJIDSGSA-N
XLogP2.38
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 93153864
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 93153820
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
cyclopentyl-[(3R,4R)-3-(2,4-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methanone
CID 93154878
(3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93154539
1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 97479199
[1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681559
N-cyclopropyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 42826669
N-cyclopropyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680772
cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154682
[(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93154886
[1-(2-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 42681993

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide?
The IUPAC name of (3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide (CID 93154544) is (3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for (3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for (3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide is COc1ccc(OC)c([C@H]2CN(C(=S)NC3CC3)C[C@H]2C(=O)N2CCCC2)c1.
What is the InChIKey of (3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide?
The InChIKey is QABRLFMHXCDIPP-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-26-15-7-8-19(27-2)16(11-15)17-12-24(21(28)22-14-5-6-14)13-18(17)20(25)23-9-3-4-10-23/h7-8,11,14,17-18H,3-6,9-10,12-13H2,1-2H3,(H,22,28)/t17-,18-/m1/s1.
What are the key properties of (3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide?
(3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide has a molecular weight of 403.55 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 93154544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).