5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide

C20H21ClN4OS2 — CID 36933562

IUPAC5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)Cc1nnc(C(=O)Nc2ccc(CC)cc2)s1
InChIInChI=1S/C20H21ClN4OS2/c1-3-11-25(12-16-9-10-17(21)27-16)13-18-23-24-20(28-18)19(26)22-15-7-5-14(4-2)6-8-15/h3,5-10H,1,4,11-13H2,2H3,(H,22,26)
InChIKeyKAFASBQQDABSEC-UHFFFAOYSA-N
MW433.00 g/mol
LogP5.26
Rot. Bonds9

About 5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 36933562) has the molecular formula C20H21ClN4OS2 and a molecular weight of 433.00 g/mol. Its IUPAC name is 5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID36933562
Molecular FormulaC20H21ClN4OS2
Molecular Weight433.00 g/mol
Exact Mass432.08
IUPAC Name5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)Cc1nnc(C(=O)Nc2ccc(CC)cc2)s1
InChIInChI=1S/C20H21ClN4OS2/c1-3-11-25(12-16-9-10-17(21)27-16)13-18-23-24-20(28-18)19(26)22-15-7-5-14(4-2)6-8-15/h3,5-10H,1,4,11-13H2,2H3,(H,22,26)
InChIKeyKAFASBQQDABSEC-UHFFFAOYSA-N
XLogP5.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.00
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 36933562) is 5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is C=CCN(Cc1ccc(Cl)s1)Cc1nnc(C(=O)Nc2ccc(CC)cc2)s1.
What is the InChIKey of 5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KAFASBQQDABSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS2/c1-3-11-25(12-16-9-10-17(21)27-16)13-18-23-24-20(28-18)19(26)22-15-7-5-14(4-2)6-8-15/h3,5-10H,1,4,11-13H2,2H3,(H,22,26).
What are the key properties of 5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 433.00 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 36933562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).