[5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

C23H32N4O3S — CID 45161823

IUPAC[5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc(CN(C)C2CCc3c(c(C(=O)N4CCSCC4)nn3C)C2)cc1OC
InChIInChI=1S/C23H32N4O3S/c1-25(15-16-5-8-20(29-3)21(13-16)30-4)17-6-7-19-18(14-17)22(24-26(19)2)23(28)27-9-11-31-12-10-27/h5,8,13,17H,6-7,9-12,14-15H2,1-4H3
InChIKeyCRCMFZXZWXRCQP-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.62
Rot. Bonds6

About [5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

[5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 45161823) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is [5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID45161823
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name[5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc(CN(C)C2CCc3c(c(C(=O)N4CCSCC4)nn3C)C2)cc1OC
InChIInChI=1S/C23H32N4O3S/c1-25(15-16-5-8-20(29-3)21(13-16)30-4)17-6-7-19-18(14-17)22(24-26(19)2)23(28)27-9-11-31-12-10-27/h5,8,13,17H,6-7,9-12,14-15H2,1-4H3
InChIKeyCRCMFZXZWXRCQP-UHFFFAOYSA-N
XLogP2.62
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26145085
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-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45164969
4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79119947
[(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26221601
[1-ethyl-5-[methyl(thiophen-2-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45164597
[1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 45253103
[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
[(5R)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 26141742
azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26143098
5-[(3-methoxyphenyl)methyl-methylamino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165471
[1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45160967

Frequently Asked Questions

What is the IUPAC name of [5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (CID 45161823) is [5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is COc1ccc(CN(C)C2CCc3c(c(C(=O)N4CCSCC4)nn3C)C2)cc1OC.
What is the InChIKey of [5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is CRCMFZXZWXRCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-25(15-16-5-8-20(29-3)21(13-16)30-4)17-6-7-19-18(14-17)22(24-26(19)2)23(28)27-9-11-31-12-10-27/h5,8,13,17H,6-7,9-12,14-15H2,1-4H3.
What are the key properties of [5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
[5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 444.60 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 45161823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).