4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide

C27H24N4O3S2 — CID 175280059

IUPAC4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
SMILESC=CC(N1CCc2ccccc2C1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1
InChIInChI=1S/C27H24N4O3S2/c1-2-25(31-15-13-19-6-3-4-7-22(19)17-31)36(33,34)23-11-9-20(10-12-23)26(32)30-27-29-24(18-35-27)21-8-5-14-28-16-21/h2-12,14,16,18,25H,1,13,15,17H2,(H,29,30,32)
InChIKeyCLNFRRLTCCQADK-UHFFFAOYSA-N
MW516.65 g/mol
LogP4.80
Rot. Bonds7

About 4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide

4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 175280059) has the molecular formula C27H24N4O3S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
PubChem CID175280059
Molecular FormulaC27H24N4O3S2
Molecular Weight516.65 g/mol
Exact Mass516.13
IUPAC Name4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
SMILESC=CC(N1CCc2ccccc2C1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1
InChIInChI=1S/C27H24N4O3S2/c1-2-25(31-15-13-19-6-3-4-7-22(19)17-31)36(33,34)23-11-9-20(10-12-23)26(32)30-27-29-24(18-35-27)21-8-5-14-28-16-21/h2-12,14,16,18,25H,1,13,15,17H2,(H,29,30,32)
InChIKeyCLNFRRLTCCQADK-UHFFFAOYSA-N
XLogP4.80
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide (CID 175280059) is 4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide is C=CC(N1CCc2ccccc2C1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1.
What is the InChIKey of 4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide?
The InChIKey is CLNFRRLTCCQADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S2/c1-2-25(31-15-13-19-6-3-4-7-22(19)17-31)36(33,34)23-11-9-20(10-12-23)26(32)30-27-29-24(18-35-27)21-8-5-14-28-16-21/h2-12,14,16,18,25H,1,13,15,17H2,(H,29,30,32).
What are the key properties of 4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide?
4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 516.65 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 175280059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).