1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine

C20H31N5S — CID 91760087

IUPAC1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine
SMILESCc1cc(C)c(CN2CCN(C)CC2)cc1CN(C)Cc1snnc1C
InChIInChI=1S/C20H31N5S/c1-15-10-16(2)19(13-25-8-6-23(4)7-9-25)11-18(15)12-24(5)14-20-17(3)21-22-26-20/h10-11H,6-9,12-14H2,1-5H3
InChIKeyLNWBHLUSGMATRV-UHFFFAOYSA-N
MW373.57 g/mol
LogP2.84
Rot. Bonds6

About 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine

1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine (PubChem CID 91760087) has the molecular formula C20H31N5S and a molecular weight of 373.57 g/mol. Its IUPAC name is 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine
PubChem CID91760087
Molecular FormulaC20H31N5S
Molecular Weight373.57 g/mol
Exact Mass373.23
IUPAC Name1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine
SMILESCc1cc(C)c(CN2CCN(C)CC2)cc1CN(C)Cc1snnc1C
InChIInChI=1S/C20H31N5S/c1-15-10-16(2)19(13-25-8-6-23(4)7-9-25)11-18(15)12-24(5)14-20-17(3)21-22-26-20/h10-11H,6-9,12-14H2,1-5H3
InChIKeyLNWBHLUSGMATRV-UHFFFAOYSA-N
XLogP2.84
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S*,5R*)-6-benzyl-3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133117168
5-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole
CID 155564306
(1S*,5R*)-3-benzyl-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70753480
5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole
CID 72911636
(1S)-N,N-dimethyl-1-[4-[[methyl-[(4-methylthiadiazol-5-yl)methyl]amino]methyl]phenyl]ethanamine
CID 100024156
1-(2-fluoro-4,6-dimethylphenyl)-N-methyl-1-(4-methylthiadiazol-5-yl)methanamine
CID 106883474
N-[(2-fluoro-4,6-dimethylphenyl)-(4-methylthiadiazol-5-yl)methyl]ethanamine
CID 106883650
N-[(2-fluoro-4,6-dimethylphenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
CID 106883728
1-(2-fluoro-4,6-dimethylphenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)methanamine
CID 106883754
N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine
CID 106883915
N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine
CID 106883916
1-(4-ethylthiadiazol-5-yl)-1-(2-fluoro-4,6-dimethylphenyl)-N-methylmethanamine
CID 106883917

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine (CID 91760087) is 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine is Cc1cc(C)c(CN2CCN(C)CC2)cc1CN(C)Cc1snnc1C.
What is the InChIKey of 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine?
The InChIKey is LNWBHLUSGMATRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5S/c1-15-10-16(2)19(13-25-8-6-23(4)7-9-25)11-18(15)12-24(5)14-20-17(3)21-22-26-20/h10-11H,6-9,12-14H2,1-5H3.
What are the key properties of 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine?
1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine has a molecular weight of 373.57 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 91760087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).