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

C25H22N4O3S — CID 17119566

IUPACN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3ccc(NC(=O)Cc4ccccc4)cc3)s2)cc1
InChIInChI=1S/C25H22N4O3S/c1-32-21-13-7-18(8-14-21)16-23-28-29-25(33-23)27-24(31)19-9-11-20(12-10-19)26-22(30)15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H,26,30)(H,27,29,31)
InChIKeyDXZPJAUHNORQOS-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.57
Rot. Bonds8

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

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide (PubChem CID 17119566) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
PubChem CID17119566
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3ccc(NC(=O)Cc4ccccc4)cc3)s2)cc1
InChIInChI=1S/C25H22N4O3S/c1-32-21-13-7-18(8-14-21)16-23-28-29-25(33-23)27-24(31)19-9-11-20(12-10-19)26-22(30)15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H,26,30)(H,27,29,31)
InChIKeyDXZPJAUHNORQOS-UHFFFAOYSA-N
XLogP4.57
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 163329002
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
CID 68739824
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(methoxymethyl)benzamide
CID 18189580
3,5-dimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1077808
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154560
2-(4-fluorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1077863
4-methoxy-N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3732616
1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea
CID 155927238
N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119648

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide (CID 17119566) is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide is COc1ccc(Cc2nnc(NC(=O)c3ccc(NC(=O)Cc4ccccc4)cc3)s2)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide?
The InChIKey is DXZPJAUHNORQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-32-21-13-7-18(8-14-21)16-23-28-29-25(33-23)27-24(31)19-9-11-20(12-10-19)26-22(30)15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H,26,30)(H,27,29,31).
What are the key properties of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide?
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide has a molecular weight of 458.54 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide is sourced from PubChem (CID 17119566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).