N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide

C23H25N5OS — CID 55629877

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide
SMILESCC(Nc1cccc(Cn2cccn2)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C23H25N5OS/c1-16(26-18-8-5-7-17(13-18)15-28-12-6-11-25-28)22(29)27-23-20(14-24)19-9-3-2-4-10-21(19)30-23/h5-8,11-13,16,26H,2-4,9-10,15H2,1H3,(H,27,29)
InChIKeyRLBKPERJZLSHHU-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.57
Rot. Bonds6

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide (PubChem CID 55629877) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide
PubChem CID55629877
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide
SMILESCC(Nc1cccc(Cn2cccn2)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C23H25N5OS/c1-16(26-18-8-5-7-17(13-18)15-28-12-6-11-25-28)22(29)27-23-20(14-24)19-9-3-2-4-10-21(19)30-23/h5-8,11-13,16,26H,2-4,9-10,15H2,1H3,(H,27,29)
InChIKeyRLBKPERJZLSHHU-UHFFFAOYSA-N
XLogP4.57
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide
CID 18126694
N-(4-chlorophenyl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide
CID 55629793
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-(2,4-dimethylanilino)propanamide
CID 45355523
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide
CID 43036312
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 41189030
ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate
CID 56805806
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16879806
[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 24626793
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide (CID 55629877) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide is CC(Nc1cccc(Cn2cccn2)c1)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-[3-(pyrazol-1-ylmethyl)anilino]propanamide?
The InChIKey is RLBKPERJZLSHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-16(26-18-8-5-7-17(13-18)15-28-12-6-11-25-28)22(29)27-23-20(14-24)19-9-3-2-4-10-21(19)30-23/h5-8,11-13,16,26H,2-4,9-10,15H2,1H3,(H,27,29).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide has a molecular weight of 419.55 g/mol, XLogP of 4.57, 6 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-[3-(pyrazol-1-ylmethyl)anilino]propanamide is sourced from PubChem (CID 55629877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).