[(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

C24H32N4O2S — CID 26140233

IUPAC[(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESC=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N(C)Cc1cccc(OC)c1)C2
InChIInChI=1S/C24H32N4O2S/c1-4-10-28-22-9-8-19(26(2)17-18-6-5-7-20(15-18)30-3)16-21(22)23(25-28)24(29)27-11-13-31-14-12-27/h4-7,15,19H,1,8-14,16-17H2,2-3H3/t19-/m0/s1
InChIKeyOAPYNCHIOZHRIK-IBGZPJMESA-N
MW440.61 g/mol
LogP3.26
Rot. Bonds7

About [(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

[(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 26140233) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is [(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID26140233
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name[(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESC=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N(C)Cc1cccc(OC)c1)C2
InChIInChI=1S/C24H32N4O2S/c1-4-10-28-22-9-8-19(26(2)17-18-6-5-7-20(15-18)30-3)16-21(22)23(25-28)24(29)27-11-13-31-14-12-27/h4-7,15,19H,1,8-14,16-17H2,2-3H3/t19-/m0/s1
InChIKeyOAPYNCHIOZHRIK-IBGZPJMESA-N
XLogP3.26
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(3-methoxyphenyl)methyl-methylamino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165471
[5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161823
(5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone
CID 131889576
5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56706449
N,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164814
[5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45164969
[(5R)-5-[(4-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26225774
[1-ethyl-5-[methyl(thiophen-2-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45164597
[(5R)-5-[2-(4-methoxyphenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26227269
[5-[2-(2-fluorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45163584
4-[(3-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79119525
[(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26134232

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (CID 26140233) is [(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N(C)Cc1cccc(OC)c1)C2.
What is the InChIKey of [(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is OAPYNCHIOZHRIK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-4-10-28-22-9-8-19(26(2)17-18-6-5-7-20(15-18)30-3)16-21(22)23(25-28)24(29)27-11-13-31-14-12-27/h4-7,15,19H,1,8-14,16-17H2,2-3H3/t19-/m0/s1.
What are the key properties of [(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
[(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 440.61 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 26140233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).