4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide

C20H23N7O3S — CID 72950960

IUPAC4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide
SMILESC[C@H]1COCCN1c1nc(Oc2ccc(C(=O)N(C)C)cc2)nc(-c2cnc(N)s2)n1
InChIInChI=1S/C20H23N7O3S/c1-12-11-29-9-8-27(12)19-23-16(15-10-22-18(21)31-15)24-20(25-19)30-14-6-4-13(5-7-14)17(28)26(2)3/h4-7,10,12H,8-9,11H2,1-3H3,(H2,21,22)/t12-/m0/s1
InChIKeyFKPMBQSKOOTJBA-LBPRGKRZSA-N
MW441.52 g/mol
LogP2.30
Rot. Bonds5

About 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide

4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide (PubChem CID 72950960) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide
PubChem CID72950960
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC Name4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide
SMILESC[C@H]1COCCN1c1nc(Oc2ccc(C(=O)N(C)C)cc2)nc(-c2cnc(N)s2)n1
InChIInChI=1S/C20H23N7O3S/c1-12-11-29-9-8-27(12)19-23-16(15-10-22-18(21)31-15)24-20(25-19)30-14-6-4-13(5-7-14)17(28)26(2)3/h4-7,10,12H,8-9,11H2,1-3H3,(H2,21,22)/t12-/m0/s1
InChIKeyFKPMBQSKOOTJBA-LBPRGKRZSA-N
XLogP2.30
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide (CID 72950960) is 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide is C[C@H]1COCCN1c1nc(Oc2ccc(C(=O)N(C)C)cc2)nc(-c2cnc(N)s2)n1.
What is the InChIKey of 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide?
The InChIKey is FKPMBQSKOOTJBA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-12-11-29-9-8-27(12)19-23-16(15-10-22-18(21)31-15)24-20(25-19)30-14-6-4-13(5-7-14)17(28)26(2)3/h4-7,10,12H,8-9,11H2,1-3H3,(H2,21,22)/t12-/m0/s1.
What are the key properties of 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide?
4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide has a molecular weight of 441.52 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 72950960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).