4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

C24H19N5O2S — CID 121407667

IUPAC4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1Cn1ccc2ccccc21
InChIInChI=1S/C24H19N5O2S/c1-31-21-14-18(6-7-19(21)15-29-13-10-16-4-2-3-5-20(16)29)22(30)26-24-28-27-23(32-24)17-8-11-25-12-9-17/h2-14H,15H2,1H3,(H,26,28,30)
InChIKeyACKAWFMGZMMHMF-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.86
Rot. Bonds6

About 4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 121407667) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID121407667
Molecular FormulaC24H19N5O2S
Molecular Weight441.52 g/mol
Exact Mass441.13
IUPAC Name4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1Cn1ccc2ccccc21
InChIInChI=1S/C24H19N5O2S/c1-31-21-14-18(6-7-19(21)15-29-13-10-16-4-2-3-5-20(16)29)22(30)26-24-28-27-23(32-24)17-8-11-25-12-9-17/h2-14H,15H2,1H3,(H,26,28,30)
InChIKeyACKAWFMGZMMHMF-UHFFFAOYSA-N
XLogP4.86
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 1036901
2-methoxy-N-{2-[3-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}thio)-1H-indol-1-yl]ethyl}benzamide
CID 3244268
4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 3243243
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 118716886
3-methoxy-N-[5-(4-pyridinyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 743990
2-(2,5-dimethoxyphenyl)-N-[5-(4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-quinolinecarboxamide
CID 995167
US10130619, Example 120
CID 121407785
US10130619, Example 9
CID 121407787
4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide
CID 14753055
1-isopropyl-5-methoxy-N-(5-(methoxymethyl)-1,3,4-thiadiazol-2-yl)-1H-indole-3-carboxamide
CID 71707695
2,3-Dimethoxy-N-[5-(4-pyridinyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 842049
N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2-methoxy-benzamide
CID 509770

Frequently Asked Questions

What is the IUPAC name of 4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 121407667) is 4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1Cn1ccc2ccccc21.
What is the InChIKey of 4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is ACKAWFMGZMMHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c1-31-21-14-18(6-7-19(21)15-29-13-10-16-4-2-3-5-20(16)29)22(30)26-24-28-27-23(32-24)17-8-11-25-12-9-17/h2-14H,15H2,1H3,(H,26,28,30).
What are the key properties of 4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 441.52 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(indol-1-ylmethyl)-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 121407667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).