[3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone

C15H23N3OS — CID 71990815

IUPAC[3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
SMILESCSCC1CCN(C(=O)c2cccnc2NC(C)C)C1
InChIInChI=1S/C15H23N3OS/c1-11(2)17-14-13(5-4-7-16-14)15(19)18-8-6-12(9-18)10-20-3/h4-5,7,11-12H,6,8-10H2,1-3H3,(H,16,17)
InChIKeyFDEDDOCQJLDFQO-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.73
Rot. Bonds5

About [3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone

[3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone (PubChem CID 71990815) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is [3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
PubChem CID71990815
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name[3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
SMILESCSCC1CCN(C(=O)c2cccnc2NC(C)C)C1
InChIInChI=1S/C15H23N3OS/c1-11(2)17-14-13(5-4-7-16-14)15(19)18-8-6-12(9-18)10-20-3/h4-5,7,11-12H,6,8-10H2,1-3H3,(H,16,17)
InChIKeyFDEDDOCQJLDFQO-UHFFFAOYSA-N
XLogP2.73
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(methylaminomethyl)piperidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 124688110
1-[2-(propan-2-ylamino)pyridine-3-carbonyl]piperidine-4-carboxylic acid
CID 119349576
[(4R)-4-methylazepan-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 96502046
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 124682502
[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 97306187
[2-(ethylamino)-3-pyridinyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112628604
(3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 122112300
(2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 97169687
2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid
CID 121498037
[4-(hydroxymethyl)piperidin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 62185539
(2-chloro-3-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 43430237
(2-hydrazinyl-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 62234126

Frequently Asked Questions

What is the IUPAC name of [3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone?
The IUPAC name of [3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone (CID 71990815) is [3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone?
The canonical SMILES for [3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone is CSCC1CCN(C(=O)c2cccnc2NC(C)C)C1.
What is the InChIKey of [3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone?
The InChIKey is FDEDDOCQJLDFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-11(2)17-14-13(5-4-7-16-14)15(19)18-8-6-12(9-18)10-20-3/h4-5,7,11-12H,6,8-10H2,1-3H3,(H,16,17).
What are the key properties of [3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone?
[3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone has a molecular weight of 293.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 71990815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).