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

C20H26N4O2S2 — CID 32670002

IUPAC2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(N(C(C)=O)C2CC2)s1
InChIInChI=1S/C20H26N4O2S2/c1-4-11-23(12-16-7-5-14(2)6-8-16)18(26)13-27-20-22-21-19(28-20)24(15(3)25)17-9-10-17/h5-8,17H,4,9-13H2,1-3H3
InChIKeyKGKIHLOIGAOMGI-UHFFFAOYSA-N
MW418.59 g/mol
LogP3.89
Rot. Bonds9

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

2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide (PubChem CID 32670002) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
PubChem CID32670002
Molecular FormulaC20H26N4O2S2
Molecular Weight418.59 g/mol
Exact Mass418.15
IUPAC Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(N(C(C)=O)C2CC2)s1
InChIInChI=1S/C20H26N4O2S2/c1-4-11-23(12-16-7-5-14(2)6-8-16)18(26)13-27-20-22-21-19(28-20)24(15(3)25)17-9-10-17/h5-8,17H,4,9-13H2,1-3H3
InChIKeyKGKIHLOIGAOMGI-UHFFFAOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide
CID 78815120
N-cyclopropyl-N-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47142058
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 16564903
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 38669659
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 55401943
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide
CID 32669466
N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47019626
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 87019361
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 55869897
N-cyclopropyl-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783214
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55541344
3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 55631405

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
The IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide (CID 32670002) is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide is CCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(N(C(C)=O)C2CC2)s1.
What is the InChIKey of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
The InChIKey is KGKIHLOIGAOMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-4-11-23(12-16-7-5-14(2)6-8-16)18(26)13-27-20-22-21-19(28-20)24(15(3)25)17-9-10-17/h5-8,17H,4,9-13H2,1-3H3.
What are the key properties of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide has a molecular weight of 418.59 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide is sourced from PubChem (CID 32670002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).