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

C25H30N4O3S — CID 41042253

IUPAC2-[[(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
SMILESC[C@H](Nc1ccccc1C(=O)NC[C@@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C25H30N4O3S/c1-16(23(30)29-25-20(14-26)18-9-3-2-4-12-22(18)33-25)28-21-11-6-5-10-19(21)24(31)27-15-17-8-7-13-32-17/h5-6,10-11,16-17,28H,2-4,7-9,12-13,15H2,1H3,(H,27,31)(H,29,30)/t16-,17-/m0/s1
InChIKeyCOVCRNIFGYANBT-IRXDYDNUSA-N
MW466.61 g/mol
LogP4.24
Rot. Bonds7

About 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

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 (PubChem CID 41042253) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID41042253
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name2-[[(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
SMILESC[C@H](Nc1ccccc1C(=O)NC[C@@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C25H30N4O3S/c1-16(23(30)29-25-20(14-26)18-9-3-2-4-12-22(18)33-25)28-21-11-6-5-10-19(21)24(31)27-15-17-8-7-13-32-17/h5-6,10-11,16-17,28H,2-4,7-9,12-13,15H2,1H3,(H,27,31)(H,29,30)/t16-,17-/m0/s1
InChIKeyCOVCRNIFGYANBT-IRXDYDNUSA-N
XLogP4.24
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41084504
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide
CID 45355523
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146542
3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide
CID 18126694
2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
CID 154795586
2-[[(2R)-2-chloropropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92660378
2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1322025
2-[(2-nitrobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1333390
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide
CID 43036312
2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1281493
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-methoxybenzamide
CID 2175832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](Nc1ccccc1C(=O)NC[C@@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2.
What is the InChIKey of 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?
The InChIKey is COVCRNIFGYANBT-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-16(23(30)29-25-20(14-26)18-9-3-2-4-12-22(18)33-25)28-21-11-6-5-10-19(21)24(31)27-15-17-8-7-13-32-17/h5-6,10-11,16-17,28H,2-4,7-9,12-13,15H2,1H3,(H,27,31)(H,29,30)/t16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 466.61 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41042253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).