N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide

C24H30N4O4S — CID 45354461

IUPACN-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC(=O)NC(CCSC)c2nc3ccccc3[nH]2)cc1OCC
InChIInChI=1S/C24H30N4O4S/c1-4-31-20-11-10-16(14-21(20)32-5-2)24(30)25-15-22(29)26-19(12-13-33-3)23-27-17-8-6-7-9-18(17)28-23/h6-11,14,19H,4-5,12-13,15H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyVNAKXWFFSUCDMG-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.70
Rot. Bonds12

About N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide

N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide (PubChem CID 45354461) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide
PubChem CID45354461
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC NameN-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC(=O)NC(CCSC)c2nc3ccccc3[nH]2)cc1OCC
InChIInChI=1S/C24H30N4O4S/c1-4-31-20-11-10-16(14-21(20)32-5-2)24(30)25-15-22(29)26-19(12-13-33-3)23-27-17-8-6-7-9-18(17)28-23/h6-11,14,19H,4-5,12-13,15H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyVNAKXWFFSUCDMG-UHFFFAOYSA-N
XLogP3.70
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide
CID 2673869
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide
CID 42908100
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-ethylbenzamide
CID 4807139
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 40652385
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[1-(1H-benzimidazol-2-yl)propyl]-4-ethoxy-3-methylbenzamide
CID 86938286
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 2673867

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide (CID 45354461) is N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)NCC(=O)NC(CCSC)c2nc3ccccc3[nH]2)cc1OCC.
What is the InChIKey of N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide?
The InChIKey is VNAKXWFFSUCDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-4-31-20-11-10-16(14-21(20)32-5-2)24(30)25-15-22(29)26-19(12-13-33-3)23-27-17-8-6-7-9-18(17)28-23/h6-11,14,19H,4-5,12-13,15H2,1-3H3,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide?
N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide has a molecular weight of 470.60 g/mol, XLogP of 3.70, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 45354461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).