3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

C28H29N5O3S — CID 121407787

IUPAC3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1O[C@@H](CCN1CCCC1)c1ccccc1
InChIInChI=1S/C28H29N5O3S/c1-35-25-19-22(26(34)30-28-32-31-27(37-28)21-11-14-29-15-12-21)9-10-24(25)36-23(20-7-3-2-4-8-20)13-18-33-16-5-6-17-33/h2-4,7-12,14-15,19,23H,5-6,13,16-18H2,1H3,(H,30,32,34)/t23-/m0/s1
InChIKeyYIZROTWPHRDIDT-QHCPKHFHSA-N
MW515.64 g/mol
LogP5.47
Rot. Bonds10

About 3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 121407787) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID121407787
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC Name3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1O[C@@H](CCN1CCCC1)c1ccccc1
InChIInChI=1S/C28H29N5O3S/c1-35-25-19-22(26(34)30-28-32-31-27(37-28)21-11-14-29-15-12-21)9-10-24(25)36-23(20-7-3-2-4-8-20)13-18-33-16-5-6-17-33/h2-4,7-12,14-15,19,23H,5-6,13,16-18H2,1H3,(H,30,32,34)/t23-/m0/s1
InChIKeyYIZROTWPHRDIDT-QHCPKHFHSA-N
XLogP5.47
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 121407787) is 3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1O[C@@H](CCN1CCCC1)c1ccccc1.
What is the InChIKey of 3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is YIZROTWPHRDIDT-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-35-25-19-22(26(34)30-28-32-31-27(37-28)21-11-14-29-15-12-21)9-10-24(25)36-23(20-7-3-2-4-8-20)13-18-33-16-5-6-17-33/h2-4,7-12,14-15,19,23H,5-6,13,16-18H2,1H3,(H,30,32,34)/t23-/m0/s1.
What are the key properties of 3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 515.64 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1S)-1-phenyl-3-pyrrolidin-1-ylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 121407787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).