N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide

C22H26F2N2O2S — CID 68904317

IUPACN-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESO=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCC2)N1CC(F)(F)C1
InChIInChI=1S/C22H26F2N2O2S/c23-22(24)10-26(11-22)19(27)17-15-3-1-2-4-16(15)29-18(17)25-20(28)21-8-12-5-13(9-21)7-14(21)6-12/h12-14H,1-11H2,(H,25,28)
InChIKeyVRWSMQVBQWMXKQ-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.48
Rot. Bonds3

About N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide

N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide (PubChem CID 68904317) has the molecular formula C22H26F2N2O2S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
PubChem CID68904317
Molecular FormulaC22H26F2N2O2S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC NameN-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESO=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCC2)N1CC(F)(F)C1
InChIInChI=1S/C22H26F2N2O2S/c23-22(24)10-26(11-22)19(27)17-15-3-1-2-4-16(15)29-18(17)25-20(28)21-8-12-5-13(9-21)7-14(21)6-12/h12-14H,1-11H2,(H,25,28)
InChIKeyVRWSMQVBQWMXKQ-UHFFFAOYSA-N
XLogP4.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide with MolForge

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Related Compounds

propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 68908736
ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 68905944
N-[2-(3,3-difluoroazetidine-1-carbonyl)phenyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 25161335
N-propyl-2-[[(1S,5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 24822139
N-(2-hydroxybutyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 25160318
7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate
CID 68906801
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2077563
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 175836426
2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4831139
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 107000334
ethyl 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 68906371

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The IUPAC name of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide (CID 68904317) is N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide.
What is the SMILES notation for N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The canonical SMILES for N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide is O=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCC2)N1CC(F)(F)C1.
What is the InChIKey of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The InChIKey is VRWSMQVBQWMXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O2S/c23-22(24)10-26(11-22)19(27)17-15-3-1-2-4-16(15)29-18(17)25-20(28)21-8-12-5-13(9-21)7-14(21)6-12/h12-14H,1-11H2,(H,25,28).
What are the key properties of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide is sourced from PubChem (CID 68904317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).