(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

C31H32N2O4S — CID 6671068

IUPAC(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)=C[C@H](c2ccccc2)[C@H]1CCCO
InChIInChI=1S/C31H32N2O4S/c1-3-36-31-24(10-7-17-34)25(21-8-5-4-6-9-21)19-27(37-31)29(35)32-23-14-12-22(13-15-23)30-33-26-16-11-20(2)18-28(26)38-30/h4-6,8-9,11-16,18-19,24-25,31,34H,3,7,10,17H2,1-2H3,(H,32,35)/t24-,25-,31-/m1/s1
InChIKeyGTDOUPWGYGNZMY-XQOXSZQVSA-N
MW528.67 g/mol
LogP6.66
Rot. Bonds9

About (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671068) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671068
Molecular FormulaC31H32N2O4S
Molecular Weight528.67 g/mol
Exact Mass528.21
IUPAC Name(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)=C[C@H](c2ccccc2)[C@H]1CCCO
InChIInChI=1S/C31H32N2O4S/c1-3-36-31-24(10-7-17-34)25(21-8-5-4-6-9-21)19-27(37-31)29(35)32-23-14-12-22(13-15-23)30-33-26-16-11-20(2)18-28(26)38-30/h4-6,8-9,11-16,18-19,24-25,31,34H,3,7,10,17H2,1-2H3,(H,32,35)/t24-,25-,31-/m1/s1
InChIKeyGTDOUPWGYGNZMY-XQOXSZQVSA-N
XLogP6.66
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671068) is (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)=C[C@H](c2ccccc2)[C@H]1CCCO.
What is the InChIKey of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is GTDOUPWGYGNZMY-XQOXSZQVSA-N. The full InChI is InChI=1S/C31H32N2O4S/c1-3-36-31-24(10-7-17-34)25(21-8-5-4-6-9-21)19-27(37-31)29(35)32-23-14-12-22(13-15-23)30-33-26-16-11-20(2)18-28(26)38-30/h4-6,8-9,11-16,18-19,24-25,31,34H,3,7,10,17H2,1-2H3,(H,32,35)/t24-,25-,31-/m1/s1.
What are the key properties of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 528.67 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).