N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide

C19H21N3O3S3 — CID 24565335

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3sccc3S(=O)(=O)N3CCCCC3)sc2c1
InChIInChI=1S/C19H21N3O3S3/c1-12-10-13(2)16-14(11-12)27-19(20-16)21-18(23)17-15(6-9-26-17)28(24,25)22-7-4-3-5-8-22/h6,9-11H,3-5,7-8H2,1-2H3,(H,20,21,23)
InChIKeyVWEUDPIBCBKSHV-UHFFFAOYSA-N
MW435.60 g/mol
LogP4.40
Rot. Bonds4

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide (PubChem CID 24565335) has the molecular formula C19H21N3O3S3 and a molecular weight of 435.60 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
PubChem CID24565335
Molecular FormulaC19H21N3O3S3
Molecular Weight435.60 g/mol
Exact Mass435.07
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3sccc3S(=O)(=O)N3CCCCC3)sc2c1
InChIInChI=1S/C19H21N3O3S3/c1-12-10-13(2)16-14(11-12)27-19(20-16)21-18(23)17-15(6-9-26-17)28(24,25)22-7-4-3-5-8-22/h6,9-11H,3-5,7-8H2,1-2H3,(H,20,21,23)
InChIKeyVWEUDPIBCBKSHV-UHFFFAOYSA-N
XLogP4.40
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2382444
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828220
3-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55464525
N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 86923795
methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate
CID 55804603
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 1355448
N-(2,5-difluorophenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 46665731
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 2460785
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonylbenzamide
CID 41147823
N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2640846
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 2093055

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide (CID 24565335) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide is Cc1cc(C)c2nc(NC(=O)c3sccc3S(=O)(=O)N3CCCCC3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide?
The InChIKey is VWEUDPIBCBKSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S3/c1-12-10-13(2)16-14(11-12)27-19(20-16)21-18(23)17-15(6-9-26-17)28(24,25)22-7-4-3-5-8-22/h6,9-11H,3-5,7-8H2,1-2H3,(H,20,21,23).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide has a molecular weight of 435.60 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 24565335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).