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

C30H26N4O3S2 — CID 43968029

IUPAC4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2cc1C
InChIInChI=1S/C30H26N4O3S2/c1-20-16-26-28(17-21(20)2)38-30(32-26)33(19-22-6-5-14-31-18-22)29(35)24-9-11-25(12-10-24)39(36,37)34-15-13-23-7-3-4-8-27(23)34/h3-12,14,16-18H,13,15,19H2,1-2H3
InChIKeyQBFMPJPRZJEEPC-UHFFFAOYSA-N
MW554.70 g/mol
LogP5.91
Rot. Bonds6

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

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43968029) has the molecular formula C30H26N4O3S2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43968029
Molecular FormulaC30H26N4O3S2
Molecular Weight554.70 g/mol
Exact Mass554.14
IUPAC Name4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2cc1C
InChIInChI=1S/C30H26N4O3S2/c1-20-16-26-28(17-21(20)2)38-30(32-26)33(19-22-6-5-14-31-18-22)29(35)24-9-11-25(12-10-24)39(36,37)34-15-13-23-7-3-4-8-27(23)34/h3-12,14,16-18H,13,15,19H2,1-2H3
InChIKeyQBFMPJPRZJEEPC-UHFFFAOYSA-N
XLogP5.91
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966261
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-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966357
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966145
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988321
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-(3-morpholin-4-ylpropyl)benzamide
CID 43999892
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966193
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966160
4-(azepan-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966227
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
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41127166

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43968029) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is Cc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2cc1C.
What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is QBFMPJPRZJEEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3S2/c1-20-16-26-28(17-21(20)2)38-30(32-26)33(19-22-6-5-14-31-18-22)29(35)24-9-11-25(12-10-24)39(36,37)34-15-13-23-7-3-4-8-27(23)34/h3-12,14,16-18H,13,15,19H2,1-2H3.
What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 554.70 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43968029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).