N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide

C20H28F2N2O2S — CID 71450465

IUPACN-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2
InChIInChI=1S/C20H28F2N2O2S/c1-19(2,3)12-15(25)23-17-16(13-6-4-5-7-14(13)27-17)18(26)24-10-8-20(21,22)9-11-24/h4-12H2,1-3H3,(H,23,25)
InChIKeyAZPPDHHCSSDRFN-UHFFFAOYSA-N
MW398.52 g/mol
LogP4.87
Rot. Bonds3

About N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide

N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide (PubChem CID 71450465) has the molecular formula C20H28F2N2O2S and a molecular weight of 398.52 g/mol. Its IUPAC name is N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide
PubChem CID71450465
Molecular FormulaC20H28F2N2O2S
Molecular Weight398.52 g/mol
Exact Mass398.18
IUPAC NameN-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2
InChIInChI=1S/C20H28F2N2O2S/c1-19(2,3)12-15(25)23-17-16(13-6-4-5-7-14(13)27-17)18(26)24-10-8-20(21,22)9-11-24/h4-12H2,1-3H3,(H,23,25)
InChIKeyAZPPDHHCSSDRFN-UHFFFAOYSA-N
XLogP4.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-((Cyclopropylcarbonyl)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673481
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-ethyl-2-thioxo-
CID 713448
7-tert-Butyl-3-methyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 4529187
6-Tert-butyl-2-[(2,6-difluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3604361
3-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2349018
4-(2-Methoxyethyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 2376086
4-(3-Methoxypropyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 2431987
2-[(2-Ethylbutanoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3652254
2-Acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 678521
6-methyl-N-propyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 68908342
N-propyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68908346
2,3,5,6,7,8-Hexahydro-3-methyl-2-thioxo(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 736192

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide (CID 71450465) is N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2.
What is the InChIKey of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide?
The InChIKey is AZPPDHHCSSDRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O2S/c1-19(2,3)12-15(25)23-17-16(13-6-4-5-7-14(13)27-17)18(26)24-10-8-20(21,22)9-11-24/h4-12H2,1-3H3,(H,23,25).
What are the key properties of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide?
N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide has a molecular weight of 398.52 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 71450465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).