N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide

C15H15N5O2S3 — CID 121029828

IUPACN-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCCCNC(=O)CSc1nnc(NC(=O)c2nc3ccccc3s2)s1
InChIInChI=1S/C15H15N5O2S3/c1-2-7-16-11(21)8-23-15-20-19-14(25-15)18-12(22)13-17-9-5-3-4-6-10(9)24-13/h3-6H,2,7-8H2,1H3,(H,16,21)(H,18,19,22)
InChIKeyZWLWOVQJHGQISZ-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.02
Rot. Bonds7

About N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide

N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 121029828) has the molecular formula C15H15N5O2S3 and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID121029828
Molecular FormulaC15H15N5O2S3
Molecular Weight393.52 g/mol
Exact Mass393.04
IUPAC NameN-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCCCNC(=O)CSc1nnc(NC(=O)c2nc3ccccc3s2)s1
InChIInChI=1S/C15H15N5O2S3/c1-2-7-16-11(21)8-23-15-20-19-14(25-15)18-12(22)13-17-9-5-3-4-6-10(9)24-13/h3-6H,2,7-8H2,1H3,(H,16,21)(H,18,19,22)
InChIKeyZWLWOVQJHGQISZ-UHFFFAOYSA-N
XLogP3.02
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
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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Related Compounds

N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029834
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029797
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 56766158
N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029761
N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029798
2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6492842
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 7385393
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 40673546
2-[[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 60603757
3-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7190982

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide (CID 121029828) is N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide is CCCNC(=O)CSc1nnc(NC(=O)c2nc3ccccc3s2)s1.
What is the InChIKey of N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is ZWLWOVQJHGQISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S3/c1-2-7-16-11(21)8-23-15-20-19-14(25-15)18-12(22)13-17-9-5-3-4-6-10(9)24-13/h3-6H,2,7-8H2,1H3,(H,16,21)(H,18,19,22).
What are the key properties of N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 121029828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).