3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C23H23N3O3S2 — CID 2469647

IUPAC3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C23H23N3O3S2/c27-22(25-23-24-19-11-2-4-13-21(19)30-23)17-8-5-10-18(15-17)31(28,29)26-14-6-9-16-7-1-3-12-20(16)26/h1,3,5,7-8,10,12,15H,2,4,6,9,11,13-14H2,(H,24,25,27)
InChIKeyHVGZXMKHPDYZBL-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.42
Rot. Bonds4

About 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 2469647) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID2469647
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C23H23N3O3S2/c27-22(25-23-24-19-11-2-4-13-21(19)30-23)17-8-5-10-18(15-17)31(28,29)26-14-6-9-16-7-1-3-12-20(16)26/h1,3,5,7-8,10,12,15H,2,4,6,9,11,13-14H2,(H,24,25,27)
InChIKeyHVGZXMKHPDYZBL-UHFFFAOYSA-N
XLogP4.42
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 2469647) is 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is HVGZXMKHPDYZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c27-22(25-23-24-19-11-2-4-13-21(19)30-23)17-8-5-10-18(15-17)31(28,29)26-14-6-9-16-7-1-3-12-20(16)26/h1,3,5,7-8,10,12,15H,2,4,6,9,11,13-14H2,(H,24,25,27).
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 453.59 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 2469647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).