[5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

C21H31N5O2S — CID 45164969

IUPAC[5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCCCn1nc(C(=O)N2CCSCC2)c2c1CCC(N(C)Cc1cc(C)no1)C2
InChIInChI=1S/C21H31N5O2S/c1-4-7-26-19-6-5-16(24(3)14-17-12-15(2)23-28-17)13-18(19)20(22-26)21(27)25-8-10-29-11-9-25/h12,16H,4-11,13-14H2,1-3H3
InChIKeyGENMVPOBZNKGRR-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.77
Rot. Bonds6

About [5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

[5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 45164969) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is [5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID45164969
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name[5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCCCn1nc(C(=O)N2CCSCC2)c2c1CCC(N(C)Cc1cc(C)no1)C2
InChIInChI=1S/C21H31N5O2S/c1-4-7-26-19-6-5-16(24(3)14-17-12-15(2)23-28-17)13-18(19)20(22-26)21(27)25-8-10-29-11-9-25/h12,16H,4-11,13-14H2,1-3H3
InChIKeyGENMVPOBZNKGRR-UHFFFAOYSA-N
XLogP2.77
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45161185
azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162911
[5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45164346
(5-hydroxy-1-propyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone
CID 131892611
[1-ethyl-5-[methyl(thiophen-2-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45164597
(5S)-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95228054
(5R)-1-ethyl-5-[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95221782
(5-morpholin-4-yl-1-propyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone
CID 45165359
[5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161823
[(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26140233
[5-(4-cyclohexylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45165351
(5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95202249

Frequently Asked Questions

What is the IUPAC name of [5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [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) is [5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is CCCn1nc(C(=O)N2CCSCC2)c2c1CCC(N(C)Cc1cc(C)no1)C2.
What is the InChIKey of [5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is GENMVPOBZNKGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-4-7-26-19-6-5-16(24(3)14-17-12-15(2)23-28-17)13-18(19)20(22-26)21(27)25-8-10-29-11-9-25/h12,16H,4-11,13-14H2,1-3H3.
What are the key properties of [5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
[5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 417.58 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 45164969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).