3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide

C22H22N4O2S — CID 87927479

IUPAC3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide
SMILESCc1cccc(C)c1NC(=O)NC(Cc1csc2ccccc12)C(=O)NCC#N
InChIInChI=1S/C22H22N4O2S/c1-14-6-5-7-15(2)20(14)26-22(28)25-18(21(27)24-11-10-23)12-16-13-29-19-9-4-3-8-17(16)19/h3-9,13,18H,11-12H2,1-2H3,(H,24,27)(H2,25,26,28)
InChIKeyAEDUYGIINXMBHL-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.89
Rot. Bonds6

About 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide

3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide (PubChem CID 87927479) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide
PubChem CID87927479
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide
SMILESCc1cccc(C)c1NC(=O)NC(Cc1csc2ccccc12)C(=O)NCC#N
InChIInChI=1S/C22H22N4O2S/c1-14-6-5-7-15(2)20(14)26-22(28)25-18(21(27)24-11-10-23)12-16-13-29-19-9-4-3-8-17(16)19/h3-9,13,18H,11-12H2,1-2H3,(H,24,27)(H2,25,26,28)
InChIKeyAEDUYGIINXMBHL-UHFFFAOYSA-N
XLogP3.89
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate
CID 87927140
methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 87926746
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87926948
N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 23018427
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 89380990
2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
CID 87927353
N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide
CID 87927641
N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide
CID 115188332
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 10072609
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
CID 10343791
3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide
CID 87927162
N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
CID 87927842

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide?
The IUPAC name of 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide (CID 87927479) is 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide is Cc1cccc(C)c1NC(=O)NC(Cc1csc2ccccc12)C(=O)NCC#N.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide?
The InChIKey is AEDUYGIINXMBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-6-5-7-15(2)20(14)26-22(28)25-18(21(27)24-11-10-23)12-16-13-29-19-9-4-3-8-17(16)19/h3-9,13,18H,11-12H2,1-2H3,(H,24,27)(H2,25,26,28).
What are the key properties of 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide?
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide has a molecular weight of 406.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide is sourced from PubChem (CID 87927479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).