[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione

C30H41N5OS — CID 22181293

IUPAC[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione
SMILESCCOc1ccc(Cc2nc3cc(C(=S)N4CCN(CCCN(C)C)CC4)ccc3n2CC2CC2)cc1
InChIInChI=1S/C30H41N5OS/c1-4-36-26-11-8-23(9-12-26)20-29-31-27-21-25(10-13-28(27)35(29)22-24-6-7-24)30(37)34-18-16-33(17-19-34)15-5-14-32(2)3/h8-13,21,24H,4-7,14-20,22H2,1-3H3
InChIKeyKQZLPOZAZLKBAG-UHFFFAOYSA-N
MW519.76 g/mol
LogP4.68
Rot. Bonds11

About [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione

[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione (PubChem CID 22181293) has the molecular formula C30H41N5OS and a molecular weight of 519.76 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione
PubChem CID22181293
Molecular FormulaC30H41N5OS
Molecular Weight519.76 g/mol
Exact Mass519.30
IUPAC Name[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione
SMILESCCOc1ccc(Cc2nc3cc(C(=S)N4CCN(CCCN(C)C)CC4)ccc3n2CC2CC2)cc1
InChIInChI=1S/C30H41N5OS/c1-4-36-26-11-8-23(9-12-26)20-29-31-27-21-25(10-13-28(27)35(29)22-24-6-7-24)30(37)34-18-16-33(17-19-34)15-5-14-32(2)3/h8-13,21,24H,4-7,14-20,22H2,1-3H3
InChIKeyKQZLPOZAZLKBAG-UHFFFAOYSA-N
XLogP4.68
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.76
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide
CID 118706313
1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide
CID 22181395
2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 10370107
2-[(4-ethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 10098873
2-[(4-ethoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-5-amine
CID 59799759
methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate
CID 10274791
(4-ethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione
CID 892521
2-[2-(aminomethyl)-5-ethoxybenzimidazol-1-yl]-N,N-dimethylethanamine
CID 82334711
1-[1-(dimethylamino)propan-2-yl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide
CID 22181305
2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
CID 11953608
1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine
CID 21188553
2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]benzimidazole-5-carboxamide
CID 155526434

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione?
The IUPAC name of [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione (CID 22181293) is [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione.
What is the SMILES notation for [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione?
The canonical SMILES for [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione is CCOc1ccc(Cc2nc3cc(C(=S)N4CCN(CCCN(C)C)CC4)ccc3n2CC2CC2)cc1.
What is the InChIKey of [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione?
The InChIKey is KQZLPOZAZLKBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5OS/c1-4-36-26-11-8-23(9-12-26)20-29-31-27-21-25(10-13-28(27)35(29)22-24-6-7-24)30(37)34-18-16-33(17-19-34)15-5-14-32(2)3/h8-13,21,24H,4-7,14-20,22H2,1-3H3.
What are the key properties of [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione?
[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione has a molecular weight of 519.76 g/mol, XLogP of 4.68, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione is sourced from PubChem (CID 22181293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).