N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

C23H28N4O3S — CID 51961966

IUPACN-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESCCCOc1ccc([C@H](C)NC(=O)c2sc(-c3ncccn3)nc2C)cc1OCCC
InChIInChI=1S/C23H28N4O3S/c1-5-12-29-18-9-8-17(14-19(18)30-13-6-2)15(3)26-22(28)20-16(4)27-23(31-20)21-24-10-7-11-25-21/h7-11,14-15H,5-6,12-13H2,1-4H3,(H,26,28)/t15-/m0/s1
InChIKeyINIXOEFNENUEJR-HNNXBMFYSA-N
MW440.57 g/mol
LogP4.98
Rot. Bonds10

About N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 51961966) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
PubChem CID51961966
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESCCCOc1ccc([C@H](C)NC(=O)c2sc(-c3ncccn3)nc2C)cc1OCCC
InChIInChI=1S/C23H28N4O3S/c1-5-12-29-18-9-8-17(14-19(18)30-13-6-2)15(3)26-22(28)20-16(4)27-23(31-20)21-24-10-7-11-25-21/h7-11,14-15H,5-6,12-13H2,1-4H3,(H,26,28)/t15-/m0/s1
InChIKeyINIXOEFNENUEJR-HNNXBMFYSA-N
XLogP4.98
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dipropoxyphenyl)-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 55811490
N-[1-(3,4-diethoxyphenyl)ethyl]-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 49318232
4-methyl-N-[(1R)-1-pyridin-2-ylethyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 94588634
(2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 119368319
methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate
CID 55994668
4-methyl-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 51950170
N-[2-[1-(3,4-dipropoxyphenyl)ethylamino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 43017375
N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9109111
4-acetyl-N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 8533676
N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 75461339
4-methyl-2-pyrimidin-2-yl-N-[(2R)-1-thiophen-3-ylpropan-2-yl]-1,3-thiazole-5-carboxamide
CID 97313604
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
CID 46657865

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (CID 51961966) is N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is CCCOc1ccc([C@H](C)NC(=O)c2sc(-c3ncccn3)nc2C)cc1OCCC.
What is the InChIKey of N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is INIXOEFNENUEJR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-5-12-29-18-9-8-17(14-19(18)30-13-6-2)15(3)26-22(28)20-16(4)27-23(31-20)21-24-10-7-11-25-21/h7-11,14-15H,5-6,12-13H2,1-4H3,(H,26,28)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 51961966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).