ethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate

C20H24F2N4O3S — CID 139300040

IUPACethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cc(CNC(C)=O)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C20H24F2N4O3S/c1-3-29-19(28)16-11-30-18(26-16)15-8-13(10-23-12(2)27)9-17(25-15)24-14-4-6-20(21,22)7-5-14/h8-9,11,14H,3-7,10H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyBRWIJXAJIVXCNG-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.01
Rot. Bonds7

About ethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate (PubChem CID 139300040) has the molecular formula C20H24F2N4O3S and a molecular weight of 438.50 g/mol. Its IUPAC name is ethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate
PubChem CID139300040
Molecular FormulaC20H24F2N4O3S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Nameethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cc(CNC(C)=O)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C20H24F2N4O3S/c1-3-29-19(28)16-11-30-18(26-16)15-8-13(10-23-12(2)27)9-17(25-15)24-14-4-6-20(21,22)7-5-14/h8-9,11,14H,3-7,10H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyBRWIJXAJIVXCNG-UHFFFAOYSA-N
XLogP4.01
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate (CID 139300040) is ethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2cc(CNC(C)=O)cc(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of ethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is BRWIJXAJIVXCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3S/c1-3-29-19(28)16-11-30-18(26-16)15-8-13(10-23-12(2)27)9-17(25-15)24-14-4-6-20(21,22)7-5-14/h8-9,11,14H,3-7,10H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of ethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 438.50 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(acetamidomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139300040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).