N-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide

C20H26N4O2S — CID 28909794

IUPACN-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1CCc2[nH]nc(CSc3ccccc3)c2C1)C(C)C
InChIInChI=1S/C20H26N4O2S/c1-13(2)19(21-14(3)25)20(26)24-10-9-17-16(11-24)18(23-22-17)12-27-15-7-5-4-6-8-15/h4-8,13,19H,9-12H2,1-3H3,(H,21,25)(H,22,23)/t19-/m0/s1
InChIKeyOERJAGBVHKRMEH-IBGZPJMESA-N
MW386.52 g/mol
LogP2.75
Rot. Bonds6

About N-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide

N-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide (PubChem CID 28909794) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide
PubChem CID28909794
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1CCc2[nH]nc(CSc3ccccc3)c2C1)C(C)C
InChIInChI=1S/C20H26N4O2S/c1-13(2)19(21-14(3)25)20(26)24-10-9-17-16(11-24)18(23-22-17)12-27-15-7-5-4-6-8-15/h4-8,13,19H,9-12H2,1-3H3,(H,21,25)(H,22,23)/t19-/m0/s1
InChIKeyOERJAGBVHKRMEH-IBGZPJMESA-N
XLogP2.75
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829
(2R)-2-amino-1-(3-benzhydryl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 56759223
N-[3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide
CID 74574739
(4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide
CID 146046591
2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid
CID 167782344
(2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 56747347
N-[(2S,3R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-2-yl]benzamide
CID 41268201
N-[(2R,3R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-2-yl]benzamide
CID 41268205
N-[(2R)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 8641727
(2R)-1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-4-methylpentan-1-one
CID 95552162
(3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone
CID 70510356
3-N-methyl-5-N-(2-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide
CID 119073052

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide (CID 28909794) is N-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1CCc2[nH]nc(CSc3ccccc3)c2C1)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide?
The InChIKey is OERJAGBVHKRMEH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-13(2)19(21-14(3)25)20(26)24-10-9-17-16(11-24)18(23-22-17)12-27-15-7-5-4-6-8-15/h4-8,13,19H,9-12H2,1-3H3,(H,21,25)(H,22,23)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide?
N-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide has a molecular weight of 386.52 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide is sourced from PubChem (CID 28909794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).