[1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone

C29H32N4OS2 — CID 139767725

IUPAC[1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone
SMILESCc1c(SCCCN2CCC(C(=O)c3ccccc3)CC2)ccnc1CSc1ccc2nc[nH]c2c1
InChIInChI=1S/C29H32N4OS2/c1-21-27(19-36-24-8-9-25-26(18-24)32-20-31-25)30-13-10-28(21)35-17-5-14-33-15-11-23(12-16-33)29(34)22-6-3-2-4-7-22/h2-4,6-10,13,18,20,23H,5,11-12,14-17,19H2,1H3,(H,31,32)
InChIKeyOSCQZUUXOFEQFX-UHFFFAOYSA-N
MW516.74 g/mol
LogP6.64
Rot. Bonds10

About [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone

[1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone (PubChem CID 139767725) has the molecular formula C29H32N4OS2 and a molecular weight of 516.74 g/mol. Its IUPAC name is [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone
PubChem CID139767725
Molecular FormulaC29H32N4OS2
Molecular Weight516.74 g/mol
Exact Mass516.20
IUPAC Name[1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone
SMILESCc1c(SCCCN2CCC(C(=O)c3ccccc3)CC2)ccnc1CSc1ccc2nc[nH]c2c1
InChIInChI=1S/C29H32N4OS2/c1-21-27(19-36-24-8-9-25-26(18-24)32-20-31-25)30-13-10-28(21)35-17-5-14-33-15-11-23(12-16-33)29(34)22-6-3-2-4-7-22/h2-4,6-10,13,18,20,23H,5,11-12,14-17,19H2,1H3,(H,31,32)
InChIKeyOSCQZUUXOFEQFX-UHFFFAOYSA-N
XLogP6.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.74
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride
CID 139767730
2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid
CID 19075184
2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 67699106
[1-(2-aminoethyl)piperidin-4-yl]-phenylmethanone
CID 91529814
N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine
CID 139746197
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 60563349
3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672466
propan-2-yl 3-(4-benzoylpiperidin-1-yl)propanoate
CID 56807214
N-[1-(2-hydroxyethyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 162475306
2-[4-(4-benzoylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 16609140

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone (CID 139767725) is [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone is Cc1c(SCCCN2CCC(C(=O)c3ccccc3)CC2)ccnc1CSc1ccc2nc[nH]c2c1.
What is the InChIKey of [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone?
The InChIKey is OSCQZUUXOFEQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4OS2/c1-21-27(19-36-24-8-9-25-26(18-24)32-20-31-25)30-13-10-28(21)35-17-5-14-33-15-11-23(12-16-33)29(34)22-6-3-2-4-7-22/h2-4,6-10,13,18,20,23H,5,11-12,14-17,19H2,1H3,(H,31,32).
What are the key properties of [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone?
[1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone has a molecular weight of 516.74 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 139767725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).