[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone

C18H28N4OS — CID 97306187

IUPAC[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
SMILESCS[C@@H]1CN(C(=O)c2cccnc2NC(C)C)C[C@@H]1N1CCCC1
InChIInChI=1S/C18H28N4OS/c1-13(2)20-17-14(7-6-8-19-17)18(23)22-11-15(16(12-22)24-3)21-9-4-5-10-21/h6-8,13,15-16H,4-5,9-12H2,1-3H3,(H,19,20)/t15-,16+/m0/s1
InChIKeyWGLNIXPPXOOMGG-JKSUJKDBSA-N
MW348.52 g/mol
LogP2.55
Rot. Bonds5

About [(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone

[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone (PubChem CID 97306187) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is [(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
PubChem CID97306187
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
SMILESCS[C@@H]1CN(C(=O)c2cccnc2NC(C)C)C[C@@H]1N1CCCC1
InChIInChI=1S/C18H28N4OS/c1-13(2)20-17-14(7-6-8-19-17)18(23)22-11-15(16(12-22)24-3)21-9-4-5-10-21/h6-8,13,15-16H,4-5,9-12H2,1-3H3,(H,19,20)/t15-,16+/m0/s1
InChIKeyWGLNIXPPXOOMGG-JKSUJKDBSA-N
XLogP2.55
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(propan-2-ylamino)pyridine-3-carbonyl]piperidine-4-carboxylic acid
CID 119349576
[3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 71990815
(3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 122112300
[(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)-3-(methylaminomethyl)piperidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 124688110
[2-[1-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 135089846
[2-(propan-2-ylamino)-3-pyridinyl]-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)methanone
CID 126808667
(3,5-dimethylpiperidin-1-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 62166241
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-(methylamino)-3-pyridinyl]methanone
CID 79945624
[(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone
CID 97306180
N-cyclohexyl-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 44761338

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone?
The IUPAC name of [(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone (CID 97306187) is [(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone?
The canonical SMILES for [(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone is CS[C@@H]1CN(C(=O)c2cccnc2NC(C)C)C[C@@H]1N1CCCC1.
What is the InChIKey of [(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone?
The InChIKey is WGLNIXPPXOOMGG-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-13(2)20-17-14(7-6-8-19-17)18(23)22-11-15(16(12-22)24-3)21-9-4-5-10-21/h6-8,13,15-16H,4-5,9-12H2,1-3H3,(H,19,20)/t15-,16+/m0/s1.
What are the key properties of [(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone?
[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone has a molecular weight of 348.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 97306187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).