N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide

C15H15N5O2S3 — CID 8783324

IUPACN-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
SMILESCCC(=O)N(c1nnc(SCC(=O)Nc2sccc2C#N)s1)C1CC1
InChIInChI=1S/C15H15N5O2S3/c1-2-12(22)20(10-3-4-10)14-18-19-15(25-14)24-8-11(21)17-13-9(7-16)5-6-23-13/h5-6,10H,2-4,8H2,1H3,(H,17,21)
InChIKeyIMJKQONUKPSTSI-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.11
Rot. Bonds7

About N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide

N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide (PubChem CID 8783324) has the molecular formula C15H15N5O2S3 and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound NameN-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
PubChem CID8783324
Molecular FormulaC15H15N5O2S3
Molecular Weight393.52 g/mol
Exact Mass393.04
IUPAC NameN-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
SMILESCCC(=O)N(c1nnc(SCC(=O)Nc2sccc2C#N)s1)C1CC1
InChIInChI=1S/C15H15N5O2S3/c1-2-12(22)20(10-3-4-10)14-18-19-15(25-14)24-8-11(21)17-13-9(7-16)5-6-23-13/h5-6,10H,2-4,8H2,1H3,(H,17,21)
InChIKeyIMJKQONUKPSTSI-UHFFFAOYSA-N
XLogP3.11
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The IUPAC name of N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide (CID 8783324) is N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The canonical SMILES for N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide is CCC(=O)N(c1nnc(SCC(=O)Nc2sccc2C#N)s1)C1CC1.
What is the InChIKey of N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The InChIKey is IMJKQONUKPSTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S3/c1-2-12(22)20(10-3-4-10)14-18-19-15(25-14)24-8-11(21)17-13-9(7-16)5-6-23-13/h5-6,10H,2-4,8H2,1H3,(H,17,21).
What are the key properties of N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide has a molecular weight of 393.52 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 8783324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).