(2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one

C16H19N3OS — CID 97189345

IUPAC(2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one
SMILESCc1ccc(S[C@H](C)C(=O)N2CCc3nc[nH]c3C2)cc1
InChIInChI=1S/C16H19N3OS/c1-11-3-5-13(6-4-11)21-12(2)16(20)19-8-7-14-15(9-19)18-10-17-14/h3-6,10,12H,7-9H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyXRMJQDPVVLEGMM-GFCCVEGCSA-N
MW301.42 g/mol
LogP2.78
Rot. Bonds3

About (2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one

(2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one (PubChem CID 97189345) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is (2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one
PubChem CID97189345
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name(2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one
SMILESCc1ccc(S[C@H](C)C(=O)N2CCc3nc[nH]c3C2)cc1
InChIInChI=1S/C16H19N3OS/c1-11-3-5-13(6-4-11)21-12(2)16(20)19-8-7-14-15(9-19)18-10-17-14/h3-6,10,12H,7-9H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyXRMJQDPVVLEGMM-GFCCVEGCSA-N
XLogP2.78
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 110712760
(2S)-2-amino-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one
CID 131000303
2-(4-methylphenyl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 53145210
(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one
CID 24550553
N-methyl-N-sulfanyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 57079776
3-amino-4-oxo-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butanoic acid
CID 22556950
(2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9427598
4-[(2R)-1-oxo-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-2-yl]-2H-phthalazin-1-one
CID 97208178
(2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 125156991
(6-methylpyrazolo[1,5-a]pyridin-3-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 169167417
2-chloro-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 131057090

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one?
The IUPAC name of (2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one (CID 97189345) is (2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for (2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for (2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one is Cc1ccc(S[C@H](C)C(=O)N2CCc3nc[nH]c3C2)cc1.
What is the InChIKey of (2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one?
The InChIKey is XRMJQDPVVLEGMM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-3-5-13(6-4-11)21-12(2)16(20)19-8-7-14-15(9-19)18-10-17-14/h3-6,10,12H,7-9H2,1-2H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one?
(2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one has a molecular weight of 301.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 97189345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).