3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol

C23H32N4O2S2 — CID 19963033

IUPAC3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol
SMILESCc1c(SCCCN(CCCO)CCCO)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C23H32N4O2S2/c1-18-21(17-31-23-25-19-7-2-3-8-20(19)26-23)24-10-9-22(18)30-16-6-13-27(11-4-14-28)12-5-15-29/h2-3,7-10,28-29H,4-6,11-17H2,1H3,(H,25,26)
InChIKeyXNAOORHCQKWLRL-UHFFFAOYSA-N
MW460.67 g/mol
LogP4.11
Rot. Bonds14

About 3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol

3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol (PubChem CID 19963033) has the molecular formula C23H32N4O2S2 and a molecular weight of 460.67 g/mol. Its IUPAC name is 3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol
PubChem CID19963033
Molecular FormulaC23H32N4O2S2
Molecular Weight460.67 g/mol
Exact Mass460.20
IUPAC Name3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol
SMILESCc1c(SCCCN(CCCO)CCCO)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C23H32N4O2S2/c1-18-21(17-31-23-25-19-7-2-3-8-20(19)26-23)24-10-9-22(18)30-16-6-13-27(11-4-14-28)12-5-15-29/h2-3,7-10,28-29H,4-6,11-17H2,1H3,(H,25,26)
InChIKeyXNAOORHCQKWLRL-UHFFFAOYSA-N
XLogP4.11
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol with MolForge

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Related Compounds

2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 19075199
ethyl 4-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-benzylamino]butanoate
CID 19963000
2-[[4-[2-(2-chloroethoxy)ethylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756429
ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate
CID 19962971
2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid
CID 19075184
2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756430
2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride
CID 67583920
2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139635710
2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride
CID 70197194
2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 67699106
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol?
The IUPAC name of 3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol (CID 19963033) is 3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol.
What is the SMILES notation for 3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol?
The canonical SMILES for 3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol is Cc1c(SCCCN(CCCO)CCCO)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol?
The InChIKey is XNAOORHCQKWLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S2/c1-18-21(17-31-23-25-19-7-2-3-8-20(19)26-23)24-10-9-22(18)30-16-6-13-27(11-4-14-28)12-5-15-29/h2-3,7-10,28-29H,4-6,11-17H2,1H3,(H,25,26).
What are the key properties of 3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol?
3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol has a molecular weight of 460.67 g/mol, XLogP of 4.11, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol is sourced from PubChem (CID 19963033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).