3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide

C20H22N4O2S — CID 18126694

IUPAC3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide
SMILESCC(Nc1cccc(C(N)=O)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C20H22N4O2S/c1-12(23-14-7-5-6-13(10-14)18(22)25)19(26)24-20-16(11-21)15-8-3-2-4-9-17(15)27-20/h5-7,10,12,23H,2-4,8-9H2,1H3,(H2,22,25)(H,24,26)
InChIKeyKLOUNIHPIBMAMW-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.43
Rot. Bonds5

About 3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide

3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide (PubChem CID 18126694) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide
PubChem CID18126694
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide
SMILESCC(Nc1cccc(C(N)=O)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C20H22N4O2S/c1-12(23-14-7-5-6-13(10-14)18(22)25)19(26)24-20-16(11-21)15-8-3-2-4-9-17(15)27-20/h5-7,10,12,23H,2-4,8-9H2,1H3,(H2,22,25)(H,24,26)
InChIKeyKLOUNIHPIBMAMW-UHFFFAOYSA-N
XLogP3.43
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide
CID 55629877
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
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-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
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)-3-methoxybenzamide
CID 962467
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
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
N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18911742
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 3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide?
The IUPAC name of 3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide (CID 18126694) is 3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide?
The canonical SMILES for 3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide is CC(Nc1cccc(C(N)=O)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2.
What is the InChIKey of 3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide?
The InChIKey is KLOUNIHPIBMAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-12(23-14-7-5-6-13(10-14)18(22)25)19(26)24-20-16(11-21)15-8-3-2-4-9-17(15)27-20/h5-7,10,12,23H,2-4,8-9H2,1H3,(H2,22,25)(H,24,26).
What are the key properties of 3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide?
3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide has a molecular weight of 382.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide is sourced from PubChem (CID 18126694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).