N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide

C17H25N3OS — CID 133130563

IUPACN-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N[C@@H]1CN(Cc2ccncc2)C[C@H]1C1CC1
InChIInChI=1S/C17H25N3OS/c1-22-9-6-17(21)19-16-12-20(11-15(16)14-2-3-14)10-13-4-7-18-8-5-13/h4-5,7-8,14-16H,2-3,6,9-12H2,1H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyLOCIFCBRQBVDEP-JKSUJKDBSA-N
MW319.47 g/mol
LogP2.16
Rot. Bonds7

About N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide

N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide (PubChem CID 133130563) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide
PubChem CID133130563
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC NameN-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N[C@@H]1CN(Cc2ccncc2)C[C@H]1C1CC1
InChIInChI=1S/C17H25N3OS/c1-22-9-6-17(21)19-16-12-20(11-15(16)14-2-3-14)10-13-4-7-18-8-5-13/h4-5,7-8,14-16H,2-3,6,9-12H2,1H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyLOCIFCBRQBVDEP-JKSUJKDBSA-N
XLogP2.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide
CID 133112293
tert-butyl N-[(3aS,4R,6aR)-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 100895158
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485
N-[4-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-methylsulfanylacetamide
CID 156605417
N-[(3aR,4S,6aS)-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
CID 46213112
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
N-[(3R,4S)-4-cyclopropyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-3-ethoxypropanamide;hydrochloride
CID 154899379
4-amino-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pentanamide
CID 120564614
N-[(3S,4R)-4-cyclopropyl-1-(2-phenylethyl)pyrrolidin-3-yl]-3-hydroxypropanamide
CID 133138745
N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride
CID 154898051
(3R,4R)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol
CID 143992061
2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 154898440

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide (CID 133130563) is N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide is CSCCC(=O)N[C@@H]1CN(Cc2ccncc2)C[C@H]1C1CC1.
What is the InChIKey of N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide?
The InChIKey is LOCIFCBRQBVDEP-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-22-9-6-17(21)19-16-12-20(11-15(16)14-2-3-14)10-13-4-7-18-8-5-13/h4-5,7-8,14-16H,2-3,6,9-12H2,1H3,(H,19,21)/t15-,16+/m0/s1.
What are the key properties of N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide?
N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide has a molecular weight of 319.47 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 133130563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).