benzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide

C26H30N4O3S — CID 142841931

IUPACbenzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide
SMILESCC.CNc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.O=COCc1ccccc1
InChIInChI=1S/C16H16N4OS.C8H8O2.C2H6/c1-18-10-5-7-11(8-6-10)22-9-14-19-13-4-2-3-12(16(17)21)15(13)20-14;9-7-10-6-8-4-2-1-3-5-8;1-2/h2-8,18H,9H2,1H3,(H2,17,21)(H,19,20);1-5,7H,6H2;1-2H3
InChIKeyGXNOWUMTGTXMKO-UHFFFAOYSA-N
MW478.62 g/mol
LogP5.38
Rot. Bonds8

About benzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide

benzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 142841931) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is benzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Namebenzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide
PubChem CID142841931
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Namebenzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide
SMILESCC.CNc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.O=COCc1ccccc1
InChIInChI=1S/C16H16N4OS.C8H8O2.C2H6/c1-18-10-5-7-11(8-6-10)22-9-14-19-13-4-2-3-12(16(17)21)15(13)20-14;9-7-10-6-8-4-2-1-3-5-8;1-2/h2-8,18H,9H2,1H3,(H2,17,21)(H,19,20);1-5,7H,6H2;1-2H3
InChIKeyGXNOWUMTGTXMKO-UHFFFAOYSA-N
XLogP5.38
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 135223492
methyl 2-({[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}amino)benzoate
CID 1297775
4-(4-Carbamoyl-1H-benzoimidazol-2-yl)-benzoic acid ethyl ester
CID 10710001
ethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate
CID 44525437
ethyl 4-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate
CID 44525438
methyl 2-[[2-[[6-(methylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 137657205
methyl 2-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}benzoate
CID 935304
ethyl 2-[4-(3-aminopyrrolidin-1-yl)phenyl]-1H-benzimidazole-4-carboxylate
CID 49830558
methyl 2-[[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 137642201
methyl 2-[[2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 137657438
methyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate
CID 10334855
methyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-4-oxoquinazoline-7-carboxylate
CID 1214282

Frequently Asked Questions

What is the IUPAC name of benzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of benzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide (CID 142841931) is benzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for benzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for benzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide is CC.CNc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is GXNOWUMTGTXMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS.C8H8O2.C2H6/c1-18-10-5-7-11(8-6-10)22-9-14-19-13-4-2-3-12(16(17)21)15(13)20-14;9-7-10-6-8-4-2-1-3-5-8;1-2/h2-8,18H,9H2,1H3,(H2,17,21)(H,19,20);1-5,7H,6H2;1-2H3.
What are the key properties of benzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide?
benzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;ethane;2-[[4-(methylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 142841931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).