4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C31H28N4O3S2 — CID 43988321

IUPAC4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc2nc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2cc1C
InChIInChI=1S/C31H28N4O3S2/c1-21-18-27-29(19-22(21)2)39-31(33-27)34(20-25-10-5-6-16-32-25)30(36)24-12-14-26(15-13-24)40(37,38)35-17-7-9-23-8-3-4-11-28(23)35/h3-6,8,10-16,18-19H,7,9,17,20H2,1-2H3
InChIKeyQKOPKFCACPAHDP-UHFFFAOYSA-N
MW568.72 g/mol
LogP6.30
Rot. Bonds6

About 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43988321) has the molecular formula C31H28N4O3S2 and a molecular weight of 568.72 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID43988321
Molecular FormulaC31H28N4O3S2
Molecular Weight568.72 g/mol
Exact Mass568.16
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc2nc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2cc1C
InChIInChI=1S/C31H28N4O3S2/c1-21-18-27-29(19-22(21)2)39-31(33-27)34(20-25-10-5-6-16-32-25)30(36)24-12-14-26(15-13-24)40(37,38)35-17-7-9-23-8-3-4-11-28(23)35/h3-6,8,10-16,18-19H,7,9,17,20H2,1-2H3
InChIKeyQKOPKFCACPAHDP-UHFFFAOYSA-N
XLogP6.30
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987898
N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43962917
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43968029
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44937145
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966357
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987771
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966189
4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40699793
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999892
N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44926358
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966261
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949177

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43988321) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cc2nc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2cc1C.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is QKOPKFCACPAHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3S2/c1-21-18-27-29(19-22(21)2)39-31(33-27)34(20-25-10-5-6-16-32-25)30(36)24-12-14-26(15-13-24)40(37,38)35-17-7-9-23-8-3-4-11-28(23)35/h3-6,8,10-16,18-19H,7,9,17,20H2,1-2H3.
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 568.72 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43988321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).