N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide

C27H41N6O2S+ — CID 177002121

IUPACN-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide
SMILESCNCCC/N=C(\N)c1scc(C)c1NC(=O)C[N+]1(CC(=O)NCc2ccccc2)CCCCCC1
InChIInChI=1S/C27H40N6O2S/c1-21-20-36-26(27(28)30-14-10-13-29-2)25(21)32-24(35)19-33(15-8-3-4-9-16-33)18-23(34)31-17-22-11-6-5-7-12-22/h5-7,11-12,20,29H,3-4,8-10,13-19H2,1-2H3,(H3-,28,30,31,32,34,35)/p+1
InChIKeyDXKBCQJOFPFPMF-UHFFFAOYSA-O
MW513.73 g/mol
LogP3.02
Rot. Bonds12

About N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide

N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide (PubChem CID 177002121) has the molecular formula C27H41N6O2S+ and a molecular weight of 513.73 g/mol. Its IUPAC name is N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide
PubChem CID177002121
Molecular FormulaC27H41N6O2S+
Molecular Weight513.73 g/mol
Exact Mass513.30
IUPAC NameN-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide
SMILESCNCCC/N=C(\N)c1scc(C)c1NC(=O)C[N+]1(CC(=O)NCc2ccccc2)CCCCCC1
InChIInChI=1S/C27H40N6O2S/c1-21-20-36-26(27(28)30-14-10-13-29-2)25(21)32-24(35)19-33(15-8-3-4-9-16-33)18-23(34)31-17-22-11-6-5-7-12-22/h5-7,11-12,20,29H,3-4,8-10,13-19H2,1-2H3,(H3-,28,30,31,32,34,35)/p+1
InChIKeyDXKBCQJOFPFPMF-UHFFFAOYSA-O
XLogP3.02
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.73
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide with MolForge

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Related Compounds

2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide
CID 155615075
methyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane
CID 177002331
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
CID 168813709
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
CID 159015876
(2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide
CID 177002204
CID 177002302
CID 177002302
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
CID 155615700
[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3266695

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide (CID 177002121) is N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide is CNCCC/N=C(\N)c1scc(C)c1NC(=O)C[N+]1(CC(=O)NCc2ccccc2)CCCCCC1.
What is the InChIKey of N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide?
The InChIKey is DXKBCQJOFPFPMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H40N6O2S/c1-21-20-36-26(27(28)30-14-10-13-29-2)25(21)32-24(35)19-33(15-8-3-4-9-16-33)18-23(34)31-17-22-11-6-5-7-12-22/h5-7,11-12,20,29H,3-4,8-10,13-19H2,1-2H3,(H3-,28,30,31,32,34,35)/p+1.
What are the key properties of N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide?
N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide has a molecular weight of 513.73 g/mol, XLogP of 3.02, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide is sourced from PubChem (CID 177002121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).