N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide

C22H24N4O3S — CID 121397288

IUPACN-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide
SMILESCc1ncc([C@@H](C)NC(=O)c2cc(O[C@@H]3CCOC3)cc(-c3ncc(C)s3)c2)cn1
InChIInChI=1S/C22H24N4O3S/c1-13-9-25-22(30-13)17-6-16(7-20(8-17)29-19-4-5-28-12-19)21(27)26-14(2)18-10-23-15(3)24-11-18/h6-11,14,19H,4-5,12H2,1-3H3,(H,26,27)/t14-,19-/m1/s1
InChIKeyRHVHBKMOULQMJQ-AUUYWEPGSA-N
MW424.53 g/mol
LogP3.88
Rot. Bonds6

About N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide

N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide (PubChem CID 121397288) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide
PubChem CID121397288
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide
SMILESCc1ncc([C@@H](C)NC(=O)c2cc(O[C@@H]3CCOC3)cc(-c3ncc(C)s3)c2)cn1
InChIInChI=1S/C22H24N4O3S/c1-13-9-25-22(30-13)17-6-16(7-20(8-17)29-19-4-5-28-12-19)21(27)26-14(2)18-10-23-15(3)24-11-18/h6-11,14,19H,4-5,12H2,1-3H3,(H,26,27)/t14-,19-/m1/s1
InChIKeyRHVHBKMOULQMJQ-AUUYWEPGSA-N
XLogP3.88
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide?
The IUPAC name of N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide (CID 121397288) is N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide.
What is the SMILES notation for N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide?
The canonical SMILES for N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide is Cc1ncc([C@@H](C)NC(=O)c2cc(O[C@@H]3CCOC3)cc(-c3ncc(C)s3)c2)cn1.
What is the InChIKey of N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide?
The InChIKey is RHVHBKMOULQMJQ-AUUYWEPGSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-13-9-25-22(30-13)17-6-16(7-20(8-17)29-19-4-5-28-12-19)21(27)26-14(2)18-10-23-15(3)24-11-18/h6-11,14,19H,4-5,12H2,1-3H3,(H,26,27)/t14-,19-/m1/s1.
What are the key properties of N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide?
N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide has a molecular weight of 424.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 121397288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).