N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide

C24H22N2OS2 — CID 4306824

IUPACN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1C
InChIInChI=1S/C24H22N2OS2/c1-14-11-12-16(13-15(14)2)22(27)26-24-21(17-7-3-5-9-19(17)28-24)23-25-18-8-4-6-10-20(18)29-23/h4,6,8,10-13H,3,5,7,9H2,1-2H3,(H,26,27)
InChIKeyBTXGGMMYPVTBOP-UHFFFAOYSA-N
MW418.59 g/mol
LogP6.77
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide (PubChem CID 4306824) has the molecular formula C24H22N2OS2 and a molecular weight of 418.59 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide
PubChem CID4306824
Molecular FormulaC24H22N2OS2
Molecular Weight418.59 g/mol
Exact Mass418.12
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1C
InChIInChI=1S/C24H22N2OS2/c1-14-11-12-16(13-15(14)2)22(27)26-24-21(17-7-3-5-9-19(17)28-24)23-25-18-8-4-6-10-20(18)29-23/h4,6,8,10-13H,3,5,7,9H2,1-2H3,(H,26,27)
InChIKeyBTXGGMMYPVTBOP-UHFFFAOYSA-N
XLogP6.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide with MolForge

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide
CID 3575425
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide
CID 16848729
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide
CID 4205184
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)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide
CID 4122292
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide
CID 41028320
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 2329873
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043198
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]naphthalene-2-carboxamide
CID 16874515
ethyl 4-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]benzoate
CID 2325222
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 23879097
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3,4-dimethylphenyl)acetamide
CID 43950891

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide (CID 4306824) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1C.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide?
The InChIKey is BTXGGMMYPVTBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS2/c1-14-11-12-16(13-15(14)2)22(27)26-24-21(17-7-3-5-9-19(17)28-24)23-25-18-8-4-6-10-20(18)29-23/h4,6,8,10-13H,3,5,7,9H2,1-2H3,(H,26,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide?
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide has a molecular weight of 418.59 g/mol, XLogP of 6.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 4306824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).