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

C25H32N4O2S — CID 43036312

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide
SMILESCC(NCc1ccccc1CN1CCOCC1)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C25H32N4O2S/c1-18(24(30)28-25-22(15-26)21-9-3-2-4-10-23(21)32-25)27-16-19-7-5-6-8-20(19)17-29-11-13-31-14-12-29/h5-8,18,27H,2-4,9-14,16-17H2,1H3,(H,28,30)
InChIKeyHTXXIQAOGWPDRW-UHFFFAOYSA-N
MW452.62 g/mol
LogP3.84
Rot. Bonds7

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

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide (PubChem CID 43036312) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide
PubChem CID43036312
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide
SMILESCC(NCc1ccccc1CN1CCOCC1)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C25H32N4O2S/c1-18(24(30)28-25-22(15-26)21-9-3-2-4-10-23(21)32-25)27-16-19-7-5-6-8-20(19)17-29-11-13-31-14-12-29/h5-8,18,27H,2-4,9-14,16-17H2,1H3,(H,28,30)
InChIKeyHTXXIQAOGWPDRW-UHFFFAOYSA-N
XLogP3.84
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-morpholin-4-ylacetamide
CID 705201
N-(2,6-dimethylphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide
CID 43036311
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
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CID 18126694
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide
CID 45355523
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide
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N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 8688142
N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide
CID 18224840
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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 24506948
2-[[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41042253
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122

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-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide (CID 43036312) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide is CC(NCc1ccccc1CN1CCOCC1)C(=O)Nc1sc2c(c1C#N)CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide?
The InChIKey is HTXXIQAOGWPDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-18(24(30)28-25-22(15-26)21-9-3-2-4-10-23(21)32-25)27-16-19-7-5-6-8-20(19)17-29-11-13-31-14-12-29/h5-8,18,27H,2-4,9-14,16-17H2,1H3,(H,28,30).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide has a molecular weight of 452.62 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide is sourced from PubChem (CID 43036312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).