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

C17H22N4O3S — CID 1400789

IUPACN-[(2-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCOc1ccccc1CNC(=O)CCC(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C17H22N4O3S/c1-11(2)16-20-21-17(25-16)19-15(23)9-8-14(22)18-10-12-6-4-5-7-13(12)24-3/h4-7,11H,8-10H2,1-3H3,(H,18,22)(H,19,21,23)
InChIKeyXHDPFOAHOMNSCU-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.71
Rot. Bonds8

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

N-[(2-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 1400789) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
PubChem CID1400789
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-[(2-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCOc1ccccc1CNC(=O)CCC(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C17H22N4O3S/c1-11(2)16-20-21-17(25-16)19-15(23)9-8-14(22)18-10-12-6-4-5-7-13(12)24-3/h4-7,11H,8-10H2,1-3H3,(H,18,22)(H,19,21,23)
InChIKeyXHDPFOAHOMNSCU-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-[(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-(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
N-ethyl-5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 2174397
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-(2-Methoxy-benzyl)-N'-(5-propyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1414750
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-N'-(5-isopropyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1623260
3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 1886767
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 4252621
4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 4282665
4-(4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl)-4-oxo-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)butanamide
CID 1384245

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (CID 1400789) is N-[(2-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is COc1ccccc1CNC(=O)CCC(=O)Nc1nnc(C(C)C)s1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The InChIKey is XHDPFOAHOMNSCU-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)18-10-12-6-4-5-7-13(12)24-3/h4-7,11H,8-10H2,1-3H3,(H,18,22)(H,19,21,23).
What are the key properties of N-[(2-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
N-[(2-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-[(2-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 1400789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).