N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide

C18H21N3O2S — CID 86795207

IUPACN-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide
SMILESCNC(=O)c1ccc(CNC(=O)NC2CCCc3sccc32)cc1
InChIInChI=1S/C18H21N3O2S/c1-19-17(22)13-7-5-12(6-8-13)11-20-18(23)21-15-3-2-4-16-14(15)9-10-24-16/h5-10,15H,2-4,11H2,1H3,(H,19,22)(H2,20,21,23)
InChIKeyWQJWJGBEJQQVNZ-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.98
Rot. Bonds4

About N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide

N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide (PubChem CID 86795207) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide
PubChem CID86795207
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide
SMILESCNC(=O)c1ccc(CNC(=O)NC2CCCc3sccc32)cc1
InChIInChI=1S/C18H21N3O2S/c1-19-17(22)13-7-5-12(6-8-13)11-20-18(23)21-15-3-2-4-16-14(15)9-10-24-16/h5-10,15H,2-4,11H2,1H3,(H,19,22)(H2,20,21,23)
InChIKeyWQJWJGBEJQQVNZ-UHFFFAOYSA-N
XLogP2.98
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-4-[(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)methyl]benzamide
CID 134006297
4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 102851620
4-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844058
N-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)pyridine-2-carboxamide
CID 75478662
N-methyl-6-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]carbamoylamino]pyridine-2-carboxamide
CID 97309425
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
CID 62842841
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 86795205
2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
CID 79815207
3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 81472327
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
CID 64593278
4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid
CID 62841859
N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide
CID 125142184

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide?
The IUPAC name of N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide (CID 86795207) is N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide.
What is the SMILES notation for N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide?
The canonical SMILES for N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide is CNC(=O)c1ccc(CNC(=O)NC2CCCc3sccc32)cc1.
What is the InChIKey of N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide?
The InChIKey is WQJWJGBEJQQVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-19-17(22)13-7-5-12(6-8-13)11-20-18(23)21-15-3-2-4-16-14(15)9-10-24-16/h5-10,15H,2-4,11H2,1H3,(H,19,22)(H2,20,21,23).
What are the key properties of N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide?
N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide has a molecular weight of 343.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide is sourced from PubChem (CID 86795207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).