N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide

C16H21N3OS3 — CID 78815120

IUPACN-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(SC)s1
InChIInChI=1S/C16H21N3OS3/c1-4-9-19(10-13-7-5-12(2)6-8-13)14(20)11-22-16-18-17-15(21-3)23-16/h5-8H,4,9-11H2,1-3H3
InChIKeyIDFSWZYSCMPTGT-UHFFFAOYSA-N
MW367.57 g/mol
LogP4.10
Rot. Bonds8

About N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide

N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide (PubChem CID 78815120) has the molecular formula C16H21N3OS3 and a molecular weight of 367.57 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide
PubChem CID78815120
Molecular FormulaC16H21N3OS3
Molecular Weight367.57 g/mol
Exact Mass367.08
IUPAC NameN-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(SC)s1
InChIInChI=1S/C16H21N3OS3/c1-4-9-19(10-13-7-5-12(2)6-8-13)14(20)11-22-16-18-17-15(21-3)23-16/h5-8H,4,9-11H2,1-3H3
InChIKeyIDFSWZYSCMPTGT-UHFFFAOYSA-N
XLogP4.10
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.57
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 16564903
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 32670002
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 55401943
2-[[5-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 18129255
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 112815720
N-[(4-methylphenyl)methyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 8577215
N-[(4-methylphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propylacetamide
CID 78798952
3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide
CID 24571885
N-benzyl-N-ethyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874060
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 8580777
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 38669659
N-(4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2668647

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide (CID 78815120) is N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide is CCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(SC)s1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide?
The InChIKey is IDFSWZYSCMPTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS3/c1-4-9-19(10-13-7-5-12(2)6-8-13)14(20)11-22-16-18-17-15(21-3)23-16/h5-8H,4,9-11H2,1-3H3.
What are the key properties of N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide?
N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide has a molecular weight of 367.57 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide is sourced from PubChem (CID 78815120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).