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

C14H18N4O2S3 — CID 3220530

IUPAC2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIInChI=1S/C14H18N4O2S3/c1-14(2,3)11(20)16-12-17-18-13(23-12)22-8-10(19)15-7-9-5-4-6-21-9/h4-6H,7-8H2,1-3H3,(H,15,19)(H,16,17,20)
InChIKeyNBHLHJMBUCVCDH-UHFFFAOYSA-N
MW370.53 g/mol
LogP2.99
Rot. Bonds6

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

2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 3220530) has the molecular formula C14H18N4O2S3 and a molecular weight of 370.53 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID3220530
Molecular FormulaC14H18N4O2S3
Molecular Weight370.53 g/mol
Exact Mass370.06
IUPAC Name2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIInChI=1S/C14H18N4O2S3/c1-14(2,3)11(20)16-12-17-18-13(23-12)22-8-10(19)15-7-9-5-4-6-21-9/h4-6H,7-8H2,1-3H3,(H,15,19)(H,16,17,20)
InChIKeyNBHLHJMBUCVCDH-UHFFFAOYSA-N
XLogP2.99
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 52.99
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
N-(5-{[(Thiophen-2-ylmethyl)-carbamoyl]-methylsulfanyl}-[1,3,4]thiadiazol-2-yl)-isobutyramide
CID 648566
N-{5-[2-(2,6-Dimethyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-[1,3,4]thiadiazol-2-yl}-2-thiophen-2-yl-acetamide
CID 653035
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
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-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 648765
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 2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 3220530) is 2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1.
What is the InChIKey of 2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is NBHLHJMBUCVCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S3/c1-14(2,3)11(20)16-12-17-18-13(23-12)22-8-10(19)15-7-9-5-4-6-21-9/h4-6H,7-8H2,1-3H3,(H,15,19)(H,16,17,20).
What are the key properties of 2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 370.53 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 3220530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).