(1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

C21H27N3O3S — CID 42095693

IUPAC(1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
SMILESCOc1ccc(OC)c(-c2nc(CN(C)[C@@H](C)c3nc(C)sc3C)c(C)o2)c1
InChIInChI=1S/C21H27N3O3S/c1-12(20-14(3)28-15(4)22-20)24(5)11-18-13(2)27-21(23-18)17-10-16(25-6)8-9-19(17)26-7/h8-10,12H,11H2,1-7H3/t12-/m0/s1
InChIKeyQSUNNGSEVONLCB-LBPRGKRZSA-N
MW401.53 g/mol
LogP4.93
Rot. Bonds7

About (1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

(1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine (PubChem CID 42095693) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is (1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name(1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
PubChem CID42095693
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name(1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
SMILESCOc1ccc(OC)c(-c2nc(CN(C)[C@@H](C)c3nc(C)sc3C)c(C)o2)c1
InChIInChI=1S/C21H27N3O3S/c1-12(20-14(3)28-15(4)22-20)24(5)11-18-13(2)27-21(23-18)17-10-16(25-6)8-9-19(17)26-7/h8-10,12H,11H2,1-7H3/t12-/m0/s1
InChIKeyQSUNNGSEVONLCB-LBPRGKRZSA-N
XLogP4.93
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine with MolForge

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Related Compounds

N-[[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(4-methoxyphenyl)-N-methylethanamine
CID 45194717
(1R)-N-[[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 25298863
(1S)-N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine
CID 42189949
1-[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine
CID 56867120
N-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N,2-dimethylpropan-1-amine
CID 26318638
(1R)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 25453513
(1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
CID 99937483
N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 45211946
2-(2,5-dimethoxyphenyl)-5-methyl-4-[(2-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole
CID 56750354
N-[[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
CID 45174340
2-(2,5-dimethoxyphenyl)-5-methyl-4-[(2-methylimidazol-1-yl)methyl]-1,3-oxazole;hydrochloride
CID 154890867
2-(2,5-dimethoxyphenyl)-4-(imidazol-1-ylmethyl)-5-methyl-1,3-oxazole;hydrochloride
CID 154893005

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The IUPAC name of (1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine (CID 42095693) is (1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine.
What is the SMILES notation for (1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The canonical SMILES for (1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine is COc1ccc(OC)c(-c2nc(CN(C)[C@@H](C)c3nc(C)sc3C)c(C)o2)c1.
What is the InChIKey of (1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The InChIKey is QSUNNGSEVONLCB-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-12(20-14(3)28-15(4)22-20)24(5)11-18-13(2)27-21(23-18)17-10-16(25-6)8-9-19(17)26-7/h8-10,12H,11H2,1-7H3/t12-/m0/s1.
What are the key properties of (1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
(1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine has a molecular weight of 401.53 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine is sourced from PubChem (CID 42095693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).