N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H29N5O2S — CID 78841159

IUPACN-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCCn1cnnc1SC(C)C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H29N5O2S/c1-16(28-20-23-21-15-25(20)10-6-12-27-2)19(26)22-18-9-11-24(14-18)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14H2,1-2H3,(H,22,26)
InChIKeyHEEAWHWESRNSJX-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.19
Rot. Bonds10

About N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 78841159) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID78841159
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCCn1cnnc1SC(C)C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H29N5O2S/c1-16(28-20-23-21-15-25(20)10-6-12-27-2)19(26)22-18-9-11-24(14-18)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14H2,1-2H3,(H,22,26)
InChIKeyHEEAWHWESRNSJX-UHFFFAOYSA-N
XLogP2.19
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759545
N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide
CID 47008045
N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 78759546
N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759447
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
N-(1-benzylpyrrolidin-3-yl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 55524136
(2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8957979
N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55523310
N-(1-benzylpyrrolidin-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55540338
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)-3,3-dimethylbutanamide;dihydrochloride
CID 119831710
N-(1-benzylpyrrolidin-3-yl)-4-methoxyquinoline-3-carboxamide
CID 44533094
(2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
CID 8885926

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 78841159) is N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COCCCn1cnnc1SC(C)C(=O)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is HEEAWHWESRNSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-16(28-20-23-21-15-25(20)10-6-12-27-2)19(26)22-18-9-11-24(14-18)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14H2,1-2H3,(H,22,26).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 403.55 g/mol, XLogP of 2.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 78841159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).