N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide

C21H24FN3OS — CID 24506948

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
SMILESCC(C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1ccccc1F
InChIInChI=1S/C21H24FN3OS/c1-14(25(2)13-15-8-6-7-10-18(15)22)20(26)24-21-17(12-23)16-9-4-3-5-11-19(16)27-21/h6-8,10,14H,3-5,9,11,13H2,1-2H3,(H,24,26)
InChIKeyKGBIRZRWCAOVNZ-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.49
Rot. Bonds5

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide (PubChem CID 24506948) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
PubChem CID24506948
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
SMILESCC(C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1ccccc1F
InChIInChI=1S/C21H24FN3OS/c1-14(25(2)13-15-8-6-7-10-18(15)22)20(26)24-21-17(12-23)16-9-4-3-5-11-19(16)27-21/h6-8,10,14H,3-5,9,11,13H2,1-2H3,(H,24,26)
InChIKeyKGBIRZRWCAOVNZ-UHFFFAOYSA-N
XLogP4.49
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
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-hydroxybutyl(methyl)amino]propanamide
CID 111496764
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CID 9494928
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 55430351
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 2699445
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 55425196
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 3834780
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
CID 71888451
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide (CID 24506948) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide is CC(C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1ccccc1F.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide?
The InChIKey is KGBIRZRWCAOVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS/c1-14(25(2)13-15-8-6-7-10-18(15)22)20(26)24-21-17(12-23)16-9-4-3-5-11-19(16)27-21/h6-8,10,14H,3-5,9,11,13H2,1-2H3,(H,24,26).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide has a molecular weight of 385.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 24506948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).