N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide

C20H20N4O3S — CID 17154560

IUPACN-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CCNC(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C20H20N4O3S/c1-27-16-9-7-14(8-10-16)13-18-23-24-20(28-18)22-17(25)11-12-21-19(26)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,26)(H,22,24,25)
InChIKeySZJWATOHWJSLBO-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.90
Rot. Bonds8

About N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide

N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (PubChem CID 17154560) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
PubChem CID17154560
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CCNC(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C20H20N4O3S/c1-27-16-9-7-14(8-10-16)13-18-23-24-20(28-18)22-17(25)11-12-21-19(26)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,26)(H,22,24,25)
InChIKeySZJWATOHWJSLBO-UHFFFAOYSA-N
XLogP2.90
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide
CID 17226238
N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide
CID 17226237
3-(benzenesulfonamido)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17225930
3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 163329002
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119566
2-(4-methoxyphenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1394635
N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154643
3,5-dimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1077808
2-(4-fluorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1077863
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
3-[(4-chlorophenyl)sulfonylamino]-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17225716

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (CID 17154560) is N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is COc1ccc(Cc2nnc(NC(=O)CCNC(=O)c3ccccc3)s2)cc1.
What is the InChIKey of N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is SZJWATOHWJSLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-27-16-9-7-14(8-10-16)13-18-23-24-20(28-18)22-17(25)11-12-21-19(26)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,26)(H,22,24,25).
What are the key properties of N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 396.47 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 17154560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).