N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide

C34H34N4O3S3 — CID 4202203

IUPACN-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)c2-c2nc3ccccc3s2)C(C)(C)N1
InChIInChI=1S/C34H34N4O3S3/c1-33(2)20-24-28(31-35-25-12-6-8-14-27(25)42-31)32(43-29(24)34(3,4)37-33)36-30(39)22-15-17-23(18-16-22)44(40,41)38-19-9-11-21-10-5-7-13-26(21)38/h5-8,10,12-18,37H,9,11,19-20H2,1-4H3,(H,36,39)
InChIKeyLBJHUPRBQYSGIT-UHFFFAOYSA-N
MW642.87 g/mol
LogP7.58
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide

N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide (PubChem CID 4202203) has the molecular formula C34H34N4O3S3 and a molecular weight of 642.87 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
PubChem CID4202203
Molecular FormulaC34H34N4O3S3
Molecular Weight642.87 g/mol
Exact Mass642.18
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)c2-c2nc3ccccc3s2)C(C)(C)N1
InChIInChI=1S/C34H34N4O3S3/c1-33(2)20-24-28(31-35-25-12-6-8-14-27(25)42-31)32(43-29(24)34(3,4)37-33)36-30(39)22-15-17-23(18-16-22)44(40,41)38-19-9-11-21-10-5-7-13-26(21)38/h5-8,10,12-18,37H,9,11,19-20H2,1-4H3,(H,36,39)
InChIKeyLBJHUPRBQYSGIT-UHFFFAOYSA-N
XLogP7.58
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.87
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide with MolForge

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(dimethylamino)benzamide
CID 4607920
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 3605288
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide
CID 4156958
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2421576
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
CID 3353864
(E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 6089260
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2147586
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide
CID 4547145
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 3598605
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 4179005
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 3593593
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 2361843

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide (CID 4202203) is N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide is CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)c2-c2nc3ccccc3s2)C(C)(C)N1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
The InChIKey is LBJHUPRBQYSGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O3S3/c1-33(2)20-24-28(31-35-25-12-6-8-14-27(25)42-31)32(43-29(24)34(3,4)37-33)36-30(39)22-15-17-23(18-16-22)44(40,41)38-19-9-11-21-10-5-7-13-26(21)38/h5-8,10,12-18,37H,9,11,19-20H2,1-4H3,(H,36,39).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide has a molecular weight of 642.87 g/mol, XLogP of 7.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide is sourced from PubChem (CID 4202203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).