4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide

C19H25N3O2S2 — CID 9472075

IUPAC4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
SMILESCC(C)NC(=O)NCc1ccc(C(=O)NCCSCc2cccs2)cc1
InChIInChI=1S/C19H25N3O2S2/c1-14(2)22-19(24)21-12-15-5-7-16(8-6-15)18(23)20-9-11-25-13-17-4-3-10-26-17/h3-8,10,14H,9,11-13H2,1-2H3,(H,20,23)(H2,21,22,24)
InChIKeyCANCGLMVNQIVDQ-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.62
Rot. Bonds9

About 4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide

4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide (PubChem CID 9472075) has the molecular formula C19H25N3O2S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
PubChem CID9472075
Molecular FormulaC19H25N3O2S2
Molecular Weight391.56 g/mol
Exact Mass391.14
IUPAC Name4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
SMILESCC(C)NC(=O)NCc1ccc(C(=O)NCCSCc2cccs2)cc1
InChIInChI=1S/C19H25N3O2S2/c1-14(2)22-19(24)21-12-15-5-7-16(8-6-15)18(23)20-9-11-25-13-17-4-3-10-26-17/h3-8,10,14H,9,11-13H2,1-2H3,(H,20,23)(H2,21,22,24)
InChIKeyCANCGLMVNQIVDQ-UHFFFAOYSA-N
XLogP3.62
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(propan-2-ylcarbamoylamino)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 9374254
4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46684444
4-(methylsulfamoyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 17443070
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735138
N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9156837
N-[1-oxo-1-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]propan-2-yl]furan-3-carboxamide
CID 47051551
N-ethyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9207204
N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide
CID 18086697
N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide
CID 17408604
1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea
CID 40727881
5-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 46516732

Frequently Asked Questions

What is the IUPAC name of 4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide?
The IUPAC name of 4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide (CID 9472075) is 4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide?
The canonical SMILES for 4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide is CC(C)NC(=O)NCc1ccc(C(=O)NCCSCc2cccs2)cc1.
What is the InChIKey of 4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide?
The InChIKey is CANCGLMVNQIVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S2/c1-14(2)22-19(24)21-12-15-5-7-16(8-6-15)18(23)20-9-11-25-13-17-4-3-10-26-17/h3-8,10,14H,9,11-13H2,1-2H3,(H,20,23)(H2,21,22,24).
What are the key properties of 4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide?
4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide has a molecular weight of 391.56 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 9472075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).