N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine

C23H21N5O2S — CID 140523511

IUPACN-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine
SMILESCOc1ccc(CNc2nc(-n3cccn3)nc3sc4c(c23)C2=CCCC24)cc1OC
InChIInChI=1S/C23H21N5O2S/c1-29-16-8-7-13(11-17(16)30-2)12-24-21-19-18-14-5-3-6-15(14)20(18)31-22(19)27-23(26-21)28-10-4-9-25-28/h4-5,7-11,15H,3,6,12H2,1-2H3,(H,24,26,27)
InChIKeyOBSKQJHZQVUXLU-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.78
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine

N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine (PubChem CID 140523511) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine
PubChem CID140523511
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine
SMILESCOc1ccc(CNc2nc(-n3cccn3)nc3sc4c(c23)C2=CCCC24)cc1OC
InChIInChI=1S/C23H21N5O2S/c1-29-16-8-7-13(11-17(16)30-2)12-24-21-19-18-14-5-3-6-15(14)20(18)31-22(19)27-23(26-21)28-10-4-9-25-28/h4-5,7-11,15H,3,6,12H2,1-2H3,(H,24,26,27)
InChIKeyOBSKQJHZQVUXLU-UHFFFAOYSA-N
XLogP4.78
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine with MolForge

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine
CID 139844992
N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine
CID 139844987
1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289757
N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18460336
N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18459928
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-6-pyrazol-1-ylpyrazin-2-amine
CID 55833026
N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687014
3-[(3,4-dimethoxyphenyl)methylamino]-1-(4-methoxyphenyl)pyrazin-2-one
CID 18591886
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
3-[(3,4-dimethoxyphenyl)methylamino]-1-(3,5-dimethylphenyl)pyrazin-2-one
CID 16824606
3-[(3,4-dimethoxyphenyl)methylamino]pyridazine-4-carbonitrile
CID 80509293
1-cyclopropyl-3-[6-[(3,4-dimethoxyphenyl)methylamino]pyridazin-3-yl]urea
CID 113043387

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine (CID 140523511) is N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine is COc1ccc(CNc2nc(-n3cccn3)nc3sc4c(c23)C2=CCCC24)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine?
The InChIKey is OBSKQJHZQVUXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-29-16-8-7-13(11-17(16)30-2)12-24-21-19-18-14-5-3-6-15(14)20(18)31-22(19)27-23(26-21)28-10-4-9-25-28/h4-5,7-11,15H,3,6,12H2,1-2H3,(H,24,26,27).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine?
N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine has a molecular weight of 431.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine is sourced from PubChem (CID 140523511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).