1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one

C19H30N4O3S2 — CID 22109709

IUPAC1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
SMILESCC(Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N1CCCCCC1
InChIInChI=1S/C19H30N4O3S2/c1-16(19(24)22-9-5-3-4-6-10-22)27-18-8-7-17(15-20-18)28(25,26)23-13-11-21(2)12-14-23/h7-8,15-16H,3-6,9-14H2,1-2H3
InChIKeyYNOIUFYLLUDIMH-UHFFFAOYSA-N
MW426.61 g/mol
LogP1.90
Rot. Bonds5

About 1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one

1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one (PubChem CID 22109709) has the molecular formula C19H30N4O3S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
PubChem CID22109709
Molecular FormulaC19H30N4O3S2
Molecular Weight426.61 g/mol
Exact Mass426.18
IUPAC Name1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
SMILESCC(Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N1CCCCCC1
InChIInChI=1S/C19H30N4O3S2/c1-16(19(24)22-9-5-3-4-6-10-22)27-18-8-7-17(15-20-18)28(25,26)23-13-11-21(2)12-14-23/h7-8,15-16H,3-6,9-14H2,1-2H3
InChIKeyYNOIUFYLLUDIMH-UHFFFAOYSA-N
XLogP1.90
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one with MolForge

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Related Compounds

(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41088397
(2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 7778984
N-carbamoyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 43031074
methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate
CID 42929024
(2S)-N-propan-2-yl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 39965753
(2S)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7561729
N-cycloheptyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625230
(2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7561730
6-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
CID 43015435
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 25393963
4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 27965568
1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 46583557

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one (CID 22109709) is 1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one is CC(Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one?
The InChIKey is YNOIUFYLLUDIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S2/c1-16(19(24)22-9-5-3-4-6-10-22)27-18-8-7-17(15-20-18)28(25,26)23-13-11-21(2)12-14-23/h7-8,15-16H,3-6,9-14H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one?
1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one has a molecular weight of 426.61 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one is sourced from PubChem (CID 22109709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).