7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide

C21H23ClN2O5S — CID 163380663

IUPAC7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1ncsc1COc1cc(Cl)c2oc(C)c(C(=O)NC3(CO)CCOCC3)c2c1
InChIInChI=1S/C21H23ClN2O5S/c1-12-17(30-11-23-12)9-28-14-7-15-18(13(2)29-19(15)16(22)8-14)20(26)24-21(10-25)3-5-27-6-4-21/h7-8,11,25H,3-6,9-10H2,1-2H3,(H,24,26)
InChIKeyATEZDOWMNIUYNJ-UHFFFAOYSA-N
MW450.94 g/mol
LogP4.01
Rot. Bonds6

About 7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide

7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163380663) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is 7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
PubChem CID163380663
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Name7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1ncsc1COc1cc(Cl)c2oc(C)c(C(=O)NC3(CO)CCOCC3)c2c1
InChIInChI=1S/C21H23ClN2O5S/c1-12-17(30-11-23-12)9-28-14-7-15-18(13(2)29-19(15)16(22)8-14)20(26)24-21(10-25)3-5-27-6-4-21/h7-8,11,25H,3-6,9-10H2,1-2H3,(H,24,26)
InChIKeyATEZDOWMNIUYNJ-UHFFFAOYSA-N
XLogP4.01
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of 7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (CID 163380663) is 7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for 7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is Cc1ncsc1COc1cc(Cl)c2oc(C)c(C(=O)NC3(CO)CCOCC3)c2c1.
What is the InChIKey of 7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is ATEZDOWMNIUYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-12-17(30-11-23-12)9-28-14-7-15-18(13(2)29-19(15)16(22)8-14)20(26)24-21(10-25)3-5-27-6-4-21/h7-8,11,25H,3-6,9-10H2,1-2H3,(H,24,26).
What are the key properties of 7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 450.94 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).