2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide

C26H25N5O2S — CID 58702460

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCN(C(=O)c1csc(-c2ccc3c(c2)CCO3)n1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C26H25N5O2S/c1-3-31(23-11-13-27-26(30-23)28-17(2)18-7-5-4-6-8-18)25(32)21-16-34-24(29-21)20-9-10-22-19(15-20)12-14-33-22/h4-11,13,15-17H,3,12,14H2,1-2H3,(H,27,28,30)/t17-/m0/s1
InChIKeyBECIYBMZORTCSQ-KRWDZBQOSA-N
MW471.59 g/mol
LogP5.37
Rot. Bonds7

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

2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 58702460) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID58702460
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCN(C(=O)c1csc(-c2ccc3c(c2)CCO3)n1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C26H25N5O2S/c1-3-31(23-11-13-27-26(30-23)28-17(2)18-7-5-4-6-8-18)25(32)21-16-34-24(29-21)20-9-10-22-19(15-20)12-14-33-22/h4-11,13,15-17H,3,12,14H2,1-2H3,(H,27,28,30)/t17-/m0/s1
InChIKeyBECIYBMZORTCSQ-KRWDZBQOSA-N
XLogP5.37
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide (CID 58702460) is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide is CCN(C(=O)c1csc(-c2ccc3c(c2)CCO3)n1)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is BECIYBMZORTCSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-3-31(23-11-13-27-26(30-23)28-17(2)18-7-5-4-6-8-18)25(32)21-16-34-24(29-21)20-9-10-22-19(15-20)12-14-33-22/h4-11,13,15-17H,3,12,14H2,1-2H3,(H,27,28,30)/t17-/m0/s1.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?
2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58702460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).