2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine

C28H34N2S — CID 144794698

IUPAC2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine
SMILESCc1cc(Cc2csc(-c3ccc4c(c3)CCCCC4)n2)c(C2CC2C)cc1CCN
InChIInChI=1S/C28H34N2S/c1-18-12-24(27(26-13-19(26)2)16-21(18)10-11-29)15-25-17-31-28(30-25)23-9-8-20-6-4-3-5-7-22(20)14-23/h8-9,12,14,16-17,19,26H,3-7,10-11,13,15,29H2,1-2H3
InChIKeyXHXLZILKLLZZDP-UHFFFAOYSA-N
MW430.66 g/mol
LogP6.60
Rot. Bonds6

About 2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine

2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine (PubChem CID 144794698) has the molecular formula C28H34N2S and a molecular weight of 430.66 g/mol. Its IUPAC name is 2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine
PubChem CID144794698
Molecular FormulaC28H34N2S
Molecular Weight430.66 g/mol
Exact Mass430.24
IUPAC Name2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine
SMILESCc1cc(Cc2csc(-c3ccc4c(c3)CCCCC4)n2)c(C2CC2C)cc1CCN
InChIInChI=1S/C28H34N2S/c1-18-12-24(27(26-13-19(26)2)16-21(18)10-11-29)15-25-17-31-28(30-25)23-9-8-20-6-4-3-5-7-22(20)14-23/h8-9,12,14,16-17,19,26H,3-7,10-11,13,15,29H2,1-2H3
InChIKeyXHXLZILKLLZZDP-UHFFFAOYSA-N
XLogP6.60
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine with MolForge

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Related Compounds

2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine
CID 144794894
2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole
CID 144795050
2-[2-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-4-yl]ethanethiol
CID 116889549
2-methyl-4-[[2-(7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-4-yl]methyl]aniline
CID 144794424
2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-4-amine
CID 116864191
3-[2-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-4-yl]propan-1-ol
CID 116889140
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethanamine
CID 3799257
2-[2-(2,3-dihydro-1H-inden-5-ylmethyl)-1,3-thiazol-4-yl]ethanamine
CID 83969649
2-[2-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-4-yl]propan-2-amine
CID 116888092
2-[3-methyl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)imidazo[2,1-b][1,3]thiazol-5-yl]ethanamine
CID 39194938
6-[4-[[4-(2-aminoethyl)-2,5-dimethylphenyl]methyl]thiophen-2-yl]-2,3-dihydro-1H-inden-5-ol
CID 144795046
4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile
CID 144794792

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine?
The IUPAC name of 2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine (CID 144794698) is 2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine.
What is the SMILES notation for 2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine?
The canonical SMILES for 2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine is Cc1cc(Cc2csc(-c3ccc4c(c3)CCCCC4)n2)c(C2CC2C)cc1CCN.
What is the InChIKey of 2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine?
The InChIKey is XHXLZILKLLZZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2S/c1-18-12-24(27(26-13-19(26)2)16-21(18)10-11-29)15-25-17-31-28(30-25)23-9-8-20-6-4-3-5-7-22(20)14-23/h8-9,12,14,16-17,19,26H,3-7,10-11,13,15,29H2,1-2H3.
What are the key properties of 2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine?
2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine has a molecular weight of 430.66 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine is sourced from PubChem (CID 144794698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).