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

C14H16N4O2S3 — CID 3220535

IUPACN-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
SMILESO=C(CSc1nnc(NC(=O)C2CCC2)s1)NCc1cccs1
InChIInChI=1S/C14H16N4O2S3/c19-11(15-7-10-5-2-6-21-10)8-22-14-18-17-13(23-14)16-12(20)9-3-1-4-9/h2,5-6,9H,1,3-4,7-8H2,(H,15,19)(H,16,17,20)
InChIKeySSXNAUYASAUAJM-UHFFFAOYSA-N
MW368.51 g/mol
LogP2.75
Rot. Bonds7

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

N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide (PubChem CID 3220535) has the molecular formula C14H16N4O2S3 and a molecular weight of 368.51 g/mol. Its IUPAC name is N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
PubChem CID3220535
Molecular FormulaC14H16N4O2S3
Molecular Weight368.51 g/mol
Exact Mass368.04
IUPAC NameN-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
SMILESO=C(CSc1nnc(NC(=O)C2CCC2)s1)NCc1cccs1
InChIInChI=1S/C14H16N4O2S3/c19-11(15-7-10-5-2-6-21-10)8-22-14-18-17-13(23-14)16-12(20)9-3-1-4-9/h2,5-6,9H,1,3-4,7-8H2,(H,15,19)(H,16,17,20)
InChIKeySSXNAUYASAUAJM-UHFFFAOYSA-N
XLogP2.75
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.75
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-[(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
3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3546573

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide (CID 3220535) is N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide is O=C(CSc1nnc(NC(=O)C2CCC2)s1)NCc1cccs1.
What is the InChIKey of N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The InChIKey is SSXNAUYASAUAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S3/c19-11(15-7-10-5-2-6-21-10)8-22-14-18-17-13(23-14)16-12(20)9-3-1-4-9/h2,5-6,9H,1,3-4,7-8H2,(H,15,19)(H,16,17,20).
What are the key properties of N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide has a molecular weight of 368.51 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 3220535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).