N-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide

C13H19N7OS2 — CID 32669779

IUPACN-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
SMILESCCCCn1nnnc1CSc1nnc(N(C(C)=O)C2CC2)s1
InChIInChI=1S/C13H19N7OS2/c1-3-4-7-19-11(14-17-18-19)8-22-13-16-15-12(23-13)20(9(2)21)10-5-6-10/h10H,3-8H2,1-2H3
InChIKeyXYBOHBOZNKOLKR-UHFFFAOYSA-N
MW353.48 g/mol
LogP2.13
Rot. Bonds8

About N-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide

N-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide (PubChem CID 32669779) has the molecular formula C13H19N7OS2 and a molecular weight of 353.48 g/mol. Its IUPAC name is N-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound NameN-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
PubChem CID32669779
Molecular FormulaC13H19N7OS2
Molecular Weight353.48 g/mol
Exact Mass353.11
IUPAC NameN-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
SMILESCCCCn1nnnc1CSc1nnc(N(C(C)=O)C2CC2)s1
InChIInChI=1S/C13H19N7OS2/c1-3-4-7-19-11(14-17-18-19)8-22-13-16-15-12(23-13)20(9(2)21)10-5-6-10/h10H,3-8H2,1-2H3
InChIKeyXYBOHBOZNKOLKR-UHFFFAOYSA-N
XLogP2.13
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 47115102
N-cyclopropyl-N-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47142058
N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47019626
N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
CID 55556911
3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 55631405
N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
CID 46516917
5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9199499
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 32670002
N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 16580464
N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
CID 60603393
N-cyclopropyl-N-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 24630360
N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 24630370

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
The IUPAC name of N-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide (CID 32669779) is N-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide.
What is the SMILES notation for N-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
The canonical SMILES for N-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide is CCCCn1nnnc1CSc1nnc(N(C(C)=O)C2CC2)s1.
What is the InChIKey of N-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
The InChIKey is XYBOHBOZNKOLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS2/c1-3-4-7-19-11(14-17-18-19)8-22-13-16-15-12(23-13)20(9(2)21)10-5-6-10/h10H,3-8H2,1-2H3.
What are the key properties of N-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
N-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide has a molecular weight of 353.48 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 32669779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).