2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C26H30ClN5S3 — CID 67699106

IUPAC2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1c(SCCCN2CCN(Cc3ccc(Cl)s3)CC2)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C26H30ClN5S3/c1-19-23(18-34-26-29-21-5-2-3-6-22(21)30-26)28-10-9-24(19)33-16-4-11-31-12-14-32(15-13-31)17-20-7-8-25(27)35-20/h2-3,5-10H,4,11-18H2,1H3,(H,29,30)
InChIKeyLAIJCAYLTPRRDR-UHFFFAOYSA-N
MW544.22 g/mol
LogP6.57
Rot. Bonds10

About 2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 67699106) has the molecular formula C26H30ClN5S3 and a molecular weight of 544.22 g/mol. Its IUPAC name is 2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
PubChem CID67699106
Molecular FormulaC26H30ClN5S3
Molecular Weight544.22 g/mol
Exact Mass543.14
IUPAC Name2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1c(SCCCN2CCN(Cc3ccc(Cl)s3)CC2)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C26H30ClN5S3/c1-19-23(18-34-26-29-21-5-2-3-6-22(21)30-26)28-10-9-24(19)33-16-4-11-31-12-14-32(15-13-31)17-20-7-8-25(27)35-20/h2-3,5-10H,4,11-18H2,1H3,(H,29,30)
InChIKeyLAIJCAYLTPRRDR-UHFFFAOYSA-N
XLogP6.57
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.22
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride
CID 86754202
2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 19075199
3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol
CID 19963033
2-[[4-[2-(2-chloroethoxy)ethylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756429
2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride
CID 19963105
2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139635710
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-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride
CID 70197194
2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride
CID 67583920
ethyl 4-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-benzylamino]butanoate
CID 19963000
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 67699106) is 2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is Cc1c(SCCCN2CCN(Cc3ccc(Cl)s3)CC2)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is LAIJCAYLTPRRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5S3/c1-19-23(18-34-26-29-21-5-2-3-6-22(21)30-26)28-10-9-24(19)33-16-4-11-31-12-14-32(15-13-31)17-20-7-8-25(27)35-20/h2-3,5-10H,4,11-18H2,1H3,(H,29,30).
What are the key properties of 2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 544.22 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 67699106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).