3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

C15H20N4O2S3 — CID 3546573

IUPAC3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)(C)CC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIInChI=1S/C15H20N4O2S3/c1-15(2,3)7-11(20)17-13-18-19-14(24-13)23-9-12(21)16-8-10-5-4-6-22-10/h4-6H,7-9H2,1-3H3,(H,16,21)(H,17,18,20)
InChIKeyBLBWJDCJZROASU-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.38
Rot. Bonds7

About 3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 3546573) has the molecular formula C15H20N4O2S3 and a molecular weight of 384.55 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID3546573
Molecular FormulaC15H20N4O2S3
Molecular Weight384.55 g/mol
Exact Mass384.07
IUPAC Name3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)(C)CC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIInChI=1S/C15H20N4O2S3/c1-15(2,3)7-11(20)17-13-18-19-14(24-13)23-9-12(21)16-8-10-5-4-6-22-10/h4-6H,7-9H2,1-3H3,(H,16,21)(H,17,18,20)
InChIKeyBLBWJDCJZROASU-UHFFFAOYSA-N
XLogP3.38
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-N'-thiophen-2-ylmethyl-succinamide
CID 1627306
3,3-Dimethyl-N-(5-thiophen-2-yl-[1,3,4]thiadiazol-2-yl)-butyramide
CID 648154
N-(5-{[(Thiophen-2-ylmethyl)-carbamoyl]-methylsulfanyl}-[1,3,4]thiadiazol-2-yl)-isobutyramide
CID 648566
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-N'-(thiophen-2-ylmethyl)butanediamide
CID 663765
Thiophene-2-carboxylic acid {5-[(diisopropylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-amide
CID 3220504
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220527
2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 3220530
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 3220531
N-(5-Methyl-[1,3,4]thiadiazol-2-yl)-N'-thiophen-2-ylmethyl-succinamide
CID 939399
N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 3220506
N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 651511
2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 655628

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (CID 3546573) is 3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1.
What is the InChIKey of 3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is BLBWJDCJZROASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S3/c1-15(2,3)7-11(20)17-13-18-19-14(24-13)23-9-12(21)16-8-10-5-4-6-22-10/h4-6H,7-9H2,1-3H3,(H,16,21)(H,17,18,20).
What are the key properties of 3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 384.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 3546573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).