N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide

C20H22N4O2S2 — CID 3153779

IUPACN-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)c1csnn1
InChIInChI=1S/C20H22N4O2S2/c1-20(2,3)21-18(25)17(14-8-5-4-6-9-14)24(12-15-10-7-11-27-15)19(26)16-13-28-23-22-16/h4-11,13,17H,12H2,1-3H3,(H,21,25)
InChIKeyLWMRUOXGUUPZOL-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.90
Rot. Bonds6

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

N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide (PubChem CID 3153779) 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-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide
PubChem CID3153779
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)c1csnn1
InChIInChI=1S/C20H22N4O2S2/c1-20(2,3)21-18(25)17(14-8-5-4-6-9-14)24(12-15-10-7-11-27-15)19(26)16-13-28-23-22-16/h4-11,13,17H,12H2,1-3H3,(H,21,25)
InChIKeyLWMRUOXGUUPZOL-UHFFFAOYSA-N
XLogP3.90
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.90
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-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide (CID 3153779) is N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide is CC(C)(C)NC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)c1csnn1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide?
The InChIKey is LWMRUOXGUUPZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-20(2,3)21-18(25)17(14-8-5-4-6-9-14)24(12-15-10-7-11-27-15)19(26)16-13-28-23-22-16/h4-11,13,17H,12H2,1-3H3,(H,21,25).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide has a molecular weight of 414.56 g/mol, XLogP of 3.90, 6 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-phenylethyl]-N-(thiophen-2-ylmethyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 3153779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).