(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide

C22H32N2O5S — CID 162784751

IUPAC(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESC=Cc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)(OCC)OCC)=N2)oc(=O)c1
InChIInChI=1S/C22H32N2O5S/c1-7-11-16(17-12-15(8-2)13-18(25)29-17)23-19(26)21(5)14-30-20(24-21)22(6,27-9-3)28-10-4/h8,12-13,16H,2,7,9-11,14H2,1,3-6H3,(H,23,26)/t16-,21+/m1/s1
InChIKeyBUTCEVAYSFBRCS-IERDGZPVSA-N
MW436.57 g/mol
LogP3.93
Rot. Bonds11

About (4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide

(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (PubChem CID 162784751) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is (4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
PubChem CID162784751
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESC=Cc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)(OCC)OCC)=N2)oc(=O)c1
InChIInChI=1S/C22H32N2O5S/c1-7-11-16(17-12-15(8-2)13-18(25)29-17)23-19(26)21(5)14-30-20(24-21)22(6,27-9-3)28-10-4/h8,12-13,16H,2,7,9-11,14H2,1,3-6H3,(H,23,26)/t16-,21+/m1/s1
InChIKeyBUTCEVAYSFBRCS-IERDGZPVSA-N
XLogP3.93
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (CID 162784751) is (4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is C=Cc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)(OCC)OCC)=N2)oc(=O)c1.
What is the InChIKey of (4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The InChIKey is BUTCEVAYSFBRCS-IERDGZPVSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-7-11-16(17-12-15(8-2)13-18(25)29-17)23-19(26)21(5)14-30-20(24-21)22(6,27-9-3)28-10-4/h8,12-13,16H,2,7,9-11,14H2,1,3-6H3,(H,23,26)/t16-,21+/m1/s1.
What are the key properties of (4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 436.57 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162784751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).