N-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide

C24H24N4OS2 — CID 78831128

IUPACN-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(N(C(C)=O)c2nc(CSc3nc4c(cc3C#N)CCCC4)cs2)cc1
InChIInChI=1S/C24H24N4OS2/c1-3-17-8-10-21(11-9-17)28(16(2)29)24-26-20(15-31-24)14-30-23-19(13-25)12-18-6-4-5-7-22(18)27-23/h8-12,15H,3-7,14H2,1-2H3
InChIKeyVYSRPEMBNBFTEZ-UHFFFAOYSA-N
MW448.62 g/mol
LogP5.83
Rot. Bonds6

About N-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide

N-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 78831128) has the molecular formula C24H24N4OS2 and a molecular weight of 448.62 g/mol. Its IUPAC name is N-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
PubChem CID78831128
Molecular FormulaC24H24N4OS2
Molecular Weight448.62 g/mol
Exact Mass448.14
IUPAC NameN-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(N(C(C)=O)c2nc(CSc3nc4c(cc3C#N)CCCC4)cs2)cc1
InChIInChI=1S/C24H24N4OS2/c1-3-17-8-10-21(11-9-17)28(16(2)29)24-26-20(15-31-24)14-30-23-19(13-25)12-18-6-4-5-7-22(18)27-23/h8-12,15H,3-7,14H2,1-2H3
InChIKeyVYSRPEMBNBFTEZ-UHFFFAOYSA-N
XLogP5.83
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of N-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide (CID 78831128) is N-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for N-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for N-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(N(C(C)=O)c2nc(CSc3nc4c(cc3C#N)CCCC4)cs2)cc1.
What is the InChIKey of N-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is VYSRPEMBNBFTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS2/c1-3-17-8-10-21(11-9-17)28(16(2)29)24-26-20(15-31-24)14-30-23-19(13-25)12-18-6-4-5-7-22(18)27-23/h8-12,15H,3-7,14H2,1-2H3.
What are the key properties of N-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide?
N-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 448.62 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 78831128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).