3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide

C20H29ClN4OS — CID 3910416

IUPAC3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide
SMILESCCCCCNC(=O)CCN(c1nc(Cc2ccc(Cl)cc2)ns1)C(C)C
InChIInChI=1S/C20H29ClN4OS/c1-4-5-6-12-22-19(26)11-13-25(15(2)3)20-23-18(24-27-20)14-16-7-9-17(21)10-8-16/h7-10,15H,4-6,11-14H2,1-3H3,(H,22,26)
InChIKeyHZSCSPNWGQURCE-UHFFFAOYSA-N
MW409.00 g/mol
LogP4.69
Rot. Bonds11

About 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide

3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide (PubChem CID 3910416) has the molecular formula C20H29ClN4OS and a molecular weight of 409.00 g/mol. Its IUPAC name is 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide.

Molecular Properties

Compound Name3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide
PubChem CID3910416
Molecular FormulaC20H29ClN4OS
Molecular Weight409.00 g/mol
Exact Mass408.18
IUPAC Name3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide
SMILESCCCCCNC(=O)CCN(c1nc(Cc2ccc(Cl)cc2)ns1)C(C)C
InChIInChI=1S/C20H29ClN4OS/c1-4-5-6-12-22-19(26)11-13-25(15(2)3)20-23-18(24-27-20)14-16-7-9-17(21)10-8-16/h7-10,15H,4-6,11-14H2,1-3H3,(H,22,26)
InChIKeyHZSCSPNWGQURCE-UHFFFAOYSA-N
XLogP4.69
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.00
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide
CID 3406712
2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium
CID 7362368
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide
CID 5240943
3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide
CID 3639636
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide
CID 3627681
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(pyridin-2-ylmethyl)propanamide
CID 3360923
N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3297445
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide
CID 3917975
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-hexylpropanamide
CID 4578691
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]-N-[5-(diethylamino)pentan-2-yl]propanamide
CID 4619120
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide
CID 5034554
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide
CID 4546088

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide?
The IUPAC name of 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide (CID 3910416) is 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide.
What is the SMILES notation for 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide?
The canonical SMILES for 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide is CCCCCNC(=O)CCN(c1nc(Cc2ccc(Cl)cc2)ns1)C(C)C.
What is the InChIKey of 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide?
The InChIKey is HZSCSPNWGQURCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4OS/c1-4-5-6-12-22-19(26)11-13-25(15(2)3)20-23-18(24-27-20)14-16-7-9-17(21)10-8-16/h7-10,15H,4-6,11-14H2,1-3H3,(H,22,26).
What are the key properties of 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide?
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide has a molecular weight of 409.00 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide is sourced from PubChem (CID 3910416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).