2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

C24H28N6O2S — CID 23026658

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccnc(NC2CCC(NC(=O)c3csc(-c4ccc5c(c4)CCO5)n3)CC2)n1
InChIInChI=1S/C24H28N6O2S/c1-30(2)21-9-11-25-24(29-21)27-18-6-4-17(5-7-18)26-22(31)19-14-33-23(28-19)16-3-8-20-15(13-16)10-12-32-20/h3,8-9,11,13-14,17-18H,4-7,10,12H2,1-2H3,(H,26,31)(H,25,27,29)
InChIKeyBVVDWYXQQOAJMP-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.75
Rot. Bonds6

About 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 23026658) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID23026658
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccnc(NC2CCC(NC(=O)c3csc(-c4ccc5c(c4)CCO5)n3)CC2)n1
InChIInChI=1S/C24H28N6O2S/c1-30(2)21-9-11-25-24(29-21)27-18-6-4-17(5-7-18)26-22(31)19-14-33-23(28-19)16-3-8-20-15(13-16)10-12-32-20/h3,8-9,11,13-14,17-18H,4-7,10,12H2,1-2H3,(H,26,31)(H,25,27,29)
InChIKeyBVVDWYXQQOAJMP-UHFFFAOYSA-N
XLogP3.75
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 23026658) is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is CN(C)c1ccnc(NC2CCC(NC(=O)c3csc(-c4ccc5c(c4)CCO5)n3)CC2)n1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BVVDWYXQQOAJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-30(2)21-9-11-25-24(29-21)27-18-6-4-17(5-7-18)26-22(31)19-14-33-23(28-19)16-3-8-20-15(13-16)10-12-32-20/h3,8-9,11,13-14,17-18H,4-7,10,12H2,1-2H3,(H,26,31)(H,25,27,29).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 464.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23026658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).