2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one

C20H31N3O3S2 — CID 131929591

IUPAC2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCc1ccc(SC(C)C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C20H31N3O3S2/c1-17-7-9-19(10-8-17)27-18(2)20(24)21-11-6-14-23(16-15-21)28(25,26)22-12-4-3-5-13-22/h7-10,18H,3-6,11-16H2,1-2H3
InChIKeyPDBQCRRQUBRLEX-UHFFFAOYSA-N
MW425.62 g/mol
LogP2.74
Rot. Bonds5

About 2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one

2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 131929591) has the molecular formula C20H31N3O3S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID131929591
Molecular FormulaC20H31N3O3S2
Molecular Weight425.62 g/mol
Exact Mass425.18
IUPAC Name2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCc1ccc(SC(C)C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C20H31N3O3S2/c1-17-7-9-19(10-8-17)27-18(2)20(24)21-11-6-14-23(16-15-21)28(25,26)22-12-4-3-5-13-22/h7-10,18H,3-6,11-16H2,1-2H3
InChIKeyPDBQCRRQUBRLEX-UHFFFAOYSA-N
XLogP2.74
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one with MolForge

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Related Compounds

(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
1-[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 848339
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
(2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9427598
(2R)-1-piperidin-1-yl-2-pyridin-4-ylsulfanylpropan-1-one
CID 125142459
N-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 27387195
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 55825746
2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 16573312
2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid
CID 64929530

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one (CID 131929591) is 2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one is Cc1ccc(SC(C)C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is PDBQCRRQUBRLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S2/c1-17-7-9-19(10-8-17)27-18(2)20(24)21-11-6-14-23(16-15-21)28(25,26)22-12-4-3-5-13-22/h7-10,18H,3-6,11-16H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 425.62 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 131929591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).