4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide

C28H27N3O3S2 — CID 142892829

IUPAC4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide
SMILESCCC1=CC=C(c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)n2)C=CC1
InChIInChI=1S/C28H27N3O3S2/c1-2-20-7-5-9-21(13-12-20)25-19-35-28(29-25)30-27(32)23-14-16-24(17-15-23)36(33,34)31-18-6-10-22-8-3-4-11-26(22)31/h3-5,8-9,11-17,19H,2,6-7,10,18H2,1H3,(H,29,30,32)
InChIKeyDWABQCCYEFSLQD-UHFFFAOYSA-N
MW517.68 g/mol
LogP6.22
Rot. Bonds6

About 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 142892829) has the molecular formula C28H27N3O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID142892829
Molecular FormulaC28H27N3O3S2
Molecular Weight517.68 g/mol
Exact Mass517.15
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide
SMILESCCC1=CC=C(c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)n2)C=CC1
InChIInChI=1S/C28H27N3O3S2/c1-2-20-7-5-9-21(13-12-20)25-19-35-28(29-25)30-27(32)23-14-16-24(17-15-23)36(33,34)31-18-6-10-22-8-3-4-11-26(22)31/h3-5,8-9,11-17,19H,2,6-7,10,18H2,1H3,(H,29,30,32)
InChIKeyDWABQCCYEFSLQD-UHFFFAOYSA-N
XLogP6.22
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2361843
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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide (CID 142892829) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide is CCC1=CC=C(c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)n2)C=CC1.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is DWABQCCYEFSLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S2/c1-2-20-7-5-9-21(13-12-20)25-19-35-28(29-25)30-27(32)23-14-16-24(17-15-23)36(33,34)31-18-6-10-22-8-3-4-11-26(22)31/h3-5,8-9,11-17,19H,2,6-7,10,18H2,1H3,(H,29,30,32).
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide?
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 517.68 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-ethylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 142892829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).