(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide

C19H24F3N3OS — CID 26300843

IUPAC(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C19H24F3N3OS/c1-12(25-9-5-6-13(11-25)19(20,21)22)17(26)24-18-15(10-23)14-7-3-2-4-8-16(14)27-18/h12-13H,2-9,11H2,1H3,(H,24,26)/t12-,13+/m0/s1
InChIKeyCFMKXUUFCOZBSA-QWHCGFSZSA-N
MW399.48 g/mol
LogP4.49
Rot. Bonds3

About (2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide

(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide (PubChem CID 26300843) has the molecular formula C19H24F3N3OS and a molecular weight of 399.48 g/mol. Its IUPAC name is (2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide
PubChem CID26300843
Molecular FormulaC19H24F3N3OS
Molecular Weight399.48 g/mol
Exact Mass399.16
IUPAC Name(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C19H24F3N3OS/c1-12(25-9-5-6-13(11-25)19(20,21)22)17(26)24-18-15(10-23)14-7-3-2-4-8-16(14)27-18/h12-13H,2-9,11H2,1H3,(H,24,26)/t12-,13+/m0/s1
InChIKeyCFMKXUUFCOZBSA-QWHCGFSZSA-N
XLogP4.49
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(3-methylpiperidin-1-yl)propanamide
CID 24506599
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylmorpholin-4-yl]propanamide
CID 100841326
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 55430351
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-oxopiperazin-1-yl)propanamide
CID 71899234
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 41208171
(2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 25372763
(2S)-2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 40968226
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
CID 71888451
N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 41131183
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide?
The IUPAC name of (2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide (CID 26300843) is (2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide is C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of (2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide?
The InChIKey is CFMKXUUFCOZBSA-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H24F3N3OS/c1-12(25-9-5-6-13(11-25)19(20,21)22)17(26)24-18-15(10-23)14-7-3-2-4-8-16(14)27-18/h12-13H,2-9,11H2,1H3,(H,24,26)/t12-,13+/m0/s1.
What are the key properties of (2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide?
(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide has a molecular weight of 399.48 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide is sourced from PubChem (CID 26300843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).