N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide

C17H22N4O3S — CID 1423406

IUPACN-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCOc1ccc(CNC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1
InChIInChI=1S/C17H22N4O3S/c1-11(2)16-20-21-17(25-16)19-15(23)9-8-14(22)18-10-12-4-6-13(24-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,18,22)(H,19,21,23)
InChIKeyKFTCQNWKMQEJSZ-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.71
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide

N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 1423406) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
PubChem CID1423406
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCOc1ccc(CNC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1
InChIInChI=1S/C17H22N4O3S/c1-11(2)16-20-21-17(25-16)19-15(23)9-8-14(22)18-10-12-4-6-13(24-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,18,22)(H,19,21,23)
InChIKeyKFTCQNWKMQEJSZ-UHFFFAOYSA-N
XLogP2.71
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1405517
N-{5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl}pentanamide
CID 5925639
N-[(4-methoxyphenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 1400473
Cyclopropanecarboxylic acid {5-[(4-methoxy-benzylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-amide
CID 1462693
4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 663757
4-[4-(5-fluoro-2-methoxybenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 664549
4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 3292212
N-(5-Isobutyl-[1,3,4]thiadiazol-2-yl)-4-oxo-4-[4-(2-p-tolyloxy-ethyl)-piperazin-1-yl]-butyramide
CID 4538458
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 745396
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 5904691
Cyclobutanecarboxylic acid [5-(4-ethoxy-phenyl)-[1,3,4]thiadiazol-2-yl]-ethyl-amide
CID 650155
Pentanoic acid (2-methoxy-ethyl)-[5-(4-methoxy-phenyl)-[1,3,4]thiadiazol-2-yl]-amide
CID 650738

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (CID 1423406) is N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is COc1ccc(CNC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The InChIKey is KFTCQNWKMQEJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-11(2)16-20-21-17(25-16)19-15(23)9-8-14(22)18-10-12-4-6-13(24-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,18,22)(H,19,21,23).
What are the key properties of N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 362.46 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 1423406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).