1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide

C25H26N6O2S — CID 3933047

IUPAC1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)NN=C(C)c3ccc(OC)c(CSc4ncccn4)c3)ccc21
InChIInChI=1S/C25H26N6O2S/c1-5-31-17(3)28-21-14-19(7-9-22(21)31)24(32)30-29-16(2)18-8-10-23(33-4)20(13-18)15-34-25-26-11-6-12-27-25/h6-14H,5,15H2,1-4H3,(H,30,32)
InChIKeyBTINVDVCAMHWIF-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.61
Rot. Bonds8

About 1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide

1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide (PubChem CID 3933047) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide
PubChem CID3933047
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)NN=C(C)c3ccc(OC)c(CSc4ncccn4)c3)ccc21
InChIInChI=1S/C25H26N6O2S/c1-5-31-17(3)28-21-14-19(7-9-22(21)31)24(32)30-29-16(2)18-8-10-23(33-4)20(13-18)15-34-25-26-11-6-12-27-25/h6-14H,5,15H2,1-4H3,(H,30,32)
InChIKeyBTINVDVCAMHWIF-UHFFFAOYSA-N
XLogP4.61
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide
CID 4521127
N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9016818
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 46803691
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 4216465
1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea
CID 7933831
1-ethyl-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 6902346
1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide
CID 9016916
ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4536678
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9016965
[4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9016794
N'-(3,4-diethoxybenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 26536321
1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
CID 2100918

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide (CID 3933047) is 1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide is CCn1c(C)nc2cc(C(=O)NN=C(C)c3ccc(OC)c(CSc4ncccn4)c3)ccc21.
What is the InChIKey of 1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide?
The InChIKey is BTINVDVCAMHWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-5-31-17(3)28-21-14-19(7-9-22(21)31)24(32)30-29-16(2)18-8-10-23(33-4)20(13-18)15-34-25-26-11-6-12-27-25/h6-14H,5,15H2,1-4H3,(H,30,32).
What are the key properties of 1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide?
1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 3933047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).