2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C24H29N5O2S — CID 41135568

IUPAC2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)[C@@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C24H29N5O2S/c1-14-19(15(2)29(27-14)17-9-6-5-7-10-17)13-28(4)16(3)23(31)26-24-21(22(25)30)18-11-8-12-20(18)32-24/h5-7,9-10,16H,8,11-13H2,1-4H3,(H2,25,30)(H,26,31)/t16-/m0/s1
InChIKeyHBNKKATWZSQGIQ-INIZCTEOSA-N
MW451.60 g/mol
LogP3.60
Rot. Bonds7

About 2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 41135568) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID41135568
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)[C@@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C24H29N5O2S/c1-14-19(15(2)29(27-14)17-9-6-5-7-10-17)13-28(4)16(3)23(31)26-24-21(22(25)30)18-11-8-12-20(18)32-24/h5-7,9-10,16H,8,11-13H2,1-4H3,(H2,25,30)(H,26,31)/t16-/m0/s1
InChIKeyHBNKKATWZSQGIQ-INIZCTEOSA-N
XLogP3.60
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanamide
CID 8993657
2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 24507574
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17468438
2-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 55431901
2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 55430704
2-[[(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 40741491
(2S)-N-(4-acetylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanamide
CID 9436816
2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 51648920
(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9436914
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-prop-2-ynylpropanamide
CID 78842642
(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 51922677
2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248777

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 41135568) is 2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)[C@@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of 2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is HBNKKATWZSQGIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-14-19(15(2)29(27-14)17-9-6-5-7-10-17)13-28(4)16(3)23(31)26-24-21(22(25)30)18-11-8-12-20(18)32-24/h5-7,9-10,16H,8,11-13H2,1-4H3,(H2,25,30)(H,26,31)/t16-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 451.60 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 41135568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).