4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

C26H27N5O3S — CID 121407591

IUPAC4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1OC(CCN(C)C)c1ccccc1
InChIInChI=1S/C26H27N5O3S/c1-31(2)16-13-21(18-7-5-4-6-8-18)34-22-10-9-20(17-23(22)33-3)24(32)28-26-30-29-25(35-26)19-11-14-27-15-12-19/h4-12,14-15,17,21H,13,16H2,1-3H3,(H,28,30,32)
InChIKeyOMGMGYDFSKQILW-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.93
Rot. Bonds10

About 4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 121407591) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID121407591
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1OC(CCN(C)C)c1ccccc1
InChIInChI=1S/C26H27N5O3S/c1-31(2)16-13-21(18-7-5-4-6-8-18)34-22-10-9-20(17-23(22)33-3)24(32)28-26-30-29-25(35-26)19-11-14-27-15-12-19/h4-12,14-15,17,21H,13,16H2,1-3H3,(H,28,30,32)
InChIKeyOMGMGYDFSKQILW-UHFFFAOYSA-N
XLogP4.93
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-6-[3-(dimethylamino)-1-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407469
5-(dimethylamino)-6-[3-(dimethylamino)-1-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407638
3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 121407492
6-[2-(dimethylamino)-1-phenylethoxy]-5-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407621
6-[(1S)-3-(dimethylamino)-1-phenylpropoxy]-5-(oxan-4-ylmethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407507
3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide
CID 121407489
3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 121407785
3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide
CID 121407622
3-methoxy-4-[(1S)-1-pyridin-3-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 121407660
3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzamide
CID 121407776
5-methyl-6-[(1S)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407627
2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone
CID 121407741

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 121407591) is 4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1OC(CCN(C)C)c1ccccc1.
What is the InChIKey of 4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is OMGMGYDFSKQILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-31(2)16-13-21(18-7-5-4-6-8-18)34-22-10-9-20(17-23(22)33-3)24(32)28-26-30-29-25(35-26)19-11-14-27-15-12-19/h4-12,14-15,17,21H,13,16H2,1-3H3,(H,28,30,32).
What are the key properties of 4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 489.60 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 121407591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).