N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide

C20H22N4O2S2 — CID 3219196

IUPACN-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
SMILESCc1ccccc1N(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1cccs1
InChIInChI=1S/C20H22N4O2S2/c1-13-8-5-6-9-15(13)24(19(26)14-12-28-23-22-14)17(16-10-7-11-27-16)18(25)21-20(2,3)4/h5-12,17H,1-4H3,(H,21,25)
InChIKeyYJJQVUVHXJMIQD-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.21
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide (PubChem CID 3219196) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
PubChem CID3219196
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
SMILESCc1ccccc1N(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1cccs1
InChIInChI=1S/C20H22N4O2S2/c1-13-8-5-6-9-15(13)24(19(26)14-12-28-23-22-14)17(16-10-7-11-27-16)18(25)21-20(2,3)4/h5-12,17H,1-4H3,(H,21,25)
InChIKeyYJJQVUVHXJMIQD-UHFFFAOYSA-N
XLogP4.21
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide (CID 3219196) is N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide is Cc1ccccc1N(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1cccs1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide?
The InChIKey is YJJQVUVHXJMIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-13-8-5-6-9-15(13)24(19(26)14-12-28-23-22-14)17(16-10-7-11-27-16)18(25)21-20(2,3)4/h5-12,17H,1-4H3,(H,21,25).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide has a molecular weight of 414.56 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 3219196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).