N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide

C19H22N2O4S4 — CID 3412229

IUPACN-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide
SMILESCOC(C)(C)CCSc1nc2ccc(NC(=O)c3ccc(S(C)(=O)=O)s3)cc2s1
InChIInChI=1S/C19H22N2O4S4/c1-19(2,25-3)9-10-26-18-21-13-6-5-12(11-15(13)28-18)20-17(22)14-7-8-16(27-14)29(4,23)24/h5-8,11H,9-10H2,1-4H3,(H,20,22)
InChIKeyXZKPBFPLQHNVBH-UHFFFAOYSA-N
MW470.66 g/mol
LogP4.92
Rot. Bonds8

About N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide

N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide (PubChem CID 3412229) has the molecular formula C19H22N2O4S4 and a molecular weight of 470.66 g/mol. Its IUPAC name is N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide
PubChem CID3412229
Molecular FormulaC19H22N2O4S4
Molecular Weight470.66 g/mol
Exact Mass470.05
IUPAC NameN-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide
SMILESCOC(C)(C)CCSc1nc2ccc(NC(=O)c3ccc(S(C)(=O)=O)s3)cc2s1
InChIInChI=1S/C19H22N2O4S4/c1-19(2,25-3)9-10-26-18-21-13-6-5-12(11-15(13)28-18)20-17(22)14-7-8-16(27-14)29(4,23)24/h5-8,11H,9-10H2,1-4H3,(H,20,22)
InChIKeyXZKPBFPLQHNVBH-UHFFFAOYSA-N
XLogP4.92
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
CID 3870786
N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide
CID 3743268
2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 3673645
2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 3845045
2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 3809520
methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
CID 3689879
prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3860840
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide
CID 5019530
N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
CID 4584857
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
CID 4645054

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide?
The IUPAC name of N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide (CID 3412229) is N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide is COC(C)(C)CCSc1nc2ccc(NC(=O)c3ccc(S(C)(=O)=O)s3)cc2s1.
What is the InChIKey of N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide?
The InChIKey is XZKPBFPLQHNVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S4/c1-19(2,25-3)9-10-26-18-21-13-6-5-12(11-15(13)28-18)20-17(22)14-7-8-16(27-14)29(4,23)24/h5-8,11H,9-10H2,1-4H3,(H,20,22).
What are the key properties of N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide?
N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide has a molecular weight of 470.66 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 3412229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).