N-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide

C22H23N3O3S2 — CID 176658338

IUPACN-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2ccc3c(c2)CCCN3S(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C22H23N3O3S2/c1-15-21(29-22(23-15)24-16(2)26)19-10-11-20-18(13-19)9-6-12-25(20)30(27,28)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,23,24,26)
InChIKeyTYEWNNLFGVQWRS-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.36
Rot. Bonds5

About N-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 176658338) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID176658338
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC NameN-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2ccc3c(c2)CCCN3S(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C22H23N3O3S2/c1-15-21(29-22(23-15)24-16(2)26)19-10-11-20-18(13-19)9-6-12-25(20)30(27,28)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,23,24,26)
InChIKeyTYEWNNLFGVQWRS-UHFFFAOYSA-N
XLogP4.36
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide (CID 176658338) is N-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2ccc3c(c2)CCCN3S(=O)(=O)Cc2ccccc2)s1.
What is the InChIKey of N-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is TYEWNNLFGVQWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-15-21(29-22(23-15)24-16(2)26)19-10-11-20-18(13-19)9-6-12-25(20)30(27,28)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,23,24,26).
What are the key properties of N-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 441.58 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-benzylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 176658338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).