N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide

C33H32N2O6S2 — CID 43950958

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2sc(Cc3ccc4c(c3)OCO4)c(C)c2-c2nc3ccccc3s2)cc(OCC)c1OCC
InChIInChI=1S/C33H32N2O6S2/c1-5-37-25-16-21(17-26(38-6-2)30(25)39-7-3)31(36)35-33-29(32-34-22-10-8-9-11-27(22)42-32)19(4)28(43-33)15-20-12-13-23-24(14-20)41-18-40-23/h8-14,16-17H,5-7,15,18H2,1-4H3,(H,35,36)
InChIKeyINALUFHDCWISGT-UHFFFAOYSA-N
MW616.76 g/mol
LogP8.10
Rot. Bonds11

About N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide

N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide (PubChem CID 43950958) has the molecular formula C33H32N2O6S2 and a molecular weight of 616.76 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide
PubChem CID43950958
Molecular FormulaC33H32N2O6S2
Molecular Weight616.76 g/mol
Exact Mass616.17
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2sc(Cc3ccc4c(c3)OCO4)c(C)c2-c2nc3ccccc3s2)cc(OCC)c1OCC
InChIInChI=1S/C33H32N2O6S2/c1-5-37-25-16-21(17-26(38-6-2)30(25)39-7-3)31(36)35-33-29(32-34-22-10-8-9-11-27(22)42-32)19(4)28(43-33)15-20-12-13-23-24(14-20)41-18-40-23/h8-14,16-17H,5-7,15,18H2,1-4H3,(H,35,36)
InChIKeyINALUFHDCWISGT-UHFFFAOYSA-N
XLogP8.10
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 43950953
(Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide
CID 43950993
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18580114
N-(1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 4233786
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 41179166
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 4583149
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate
CID 4111420
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 5002057
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide
CID 1339348
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]naphthalene-2-carboxamide
CID 16874515
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide
CID 3575425
ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 16874609

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide (CID 43950958) is N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2sc(Cc3ccc4c(c3)OCO4)c(C)c2-c2nc3ccccc3s2)cc(OCC)c1OCC.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide?
The InChIKey is INALUFHDCWISGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6S2/c1-5-37-25-16-21(17-26(38-6-2)30(25)39-7-3)31(36)35-33-29(32-34-22-10-8-9-11-27(22)42-32)19(4)28(43-33)15-20-12-13-23-24(14-20)41-18-40-23/h8-14,16-17H,5-7,15,18H2,1-4H3,(H,35,36).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide has a molecular weight of 616.76 g/mol, XLogP of 8.10, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 43950958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).