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

C20H30N4O2S — CID 74574739

IUPACN-[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
SMILESCC(=O)NC(C(=O)N1CCC2NNC(CSc3ccccc3)C2C1)C(C)C
InChIInChI=1S/C20H30N4O2S/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/h4-8,13,16-19,22-23H,9-12H2,1-3H3,(H,21,25)
InChIKeyAABTYBKDKVPMIA-UHFFFAOYSA-N
MW390.55 g/mol
LogP1.63
Rot. Bonds6

About 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

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 (PubChem CID 74574739) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID74574739
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC NameN-[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
SMILESCC(=O)NC(C(=O)N1CCC2NNC(CSc3ccccc3)C2C1)C(C)C
InChIInChI=1S/C20H30N4O2S/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/h4-8,13,16-19,22-23H,9-12H2,1-3H3,(H,21,25)
InChIKeyAABTYBKDKVPMIA-UHFFFAOYSA-N
XLogP1.63
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one
CID 85481773
morpholin-4-yl-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 85481208
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 119409765
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
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 96568475
1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone
CID 74559067
(2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one
CID 119338532
1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone
CID 74503085
N-[1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 51327509
(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99849554
1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride
CID 119637387
1-[(2R)-1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95782465

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC(C(=O)N1CCC2NNC(CSc3ccccc3)C2C1)C(C)C.
What is the InChIKey of 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?
The InChIKey is AABTYBKDKVPMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/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/h4-8,13,16-19,22-23H,9-12H2,1-3H3,(H,21,25).
What are the key properties of 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?
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 has a molecular weight of 390.55 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74574739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).