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

C20H31N3O6S — CID 149402773

IUPAC(4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESCCC[C@@H](NC(=O)[C@]1(N)CSC(C(C)(OCC)OCC)=N1)c1cc(OC)cc(=O)o1
InChIInChI=1S/C20H31N3O6S/c1-6-9-14(15-10-13(26-5)11-16(24)29-15)22-17(25)20(21)12-30-18(23-20)19(4,27-7-2)28-8-3/h10-11,14H,6-9,12,21H2,1-5H3,(H,22,25)/t14-,20+/m1/s1
InChIKeyYPSIXFSKWJTJJY-VLIAUNLRSA-N
MW441.55 g/mol
LogP2.20
Rot. Bonds11

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

(4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 149402773) has the molecular formula C20H31N3O6S and a molecular weight of 441.55 g/mol. Its IUPAC name is (4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
PubChem CID149402773
Molecular FormulaC20H31N3O6S
Molecular Weight441.55 g/mol
Exact Mass441.19
IUPAC Name(4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESCCC[C@@H](NC(=O)[C@]1(N)CSC(C(C)(OCC)OCC)=N1)c1cc(OC)cc(=O)o1
InChIInChI=1S/C20H31N3O6S/c1-6-9-14(15-10-13(26-5)11-16(24)29-15)22-17(25)20(21)12-30-18(23-20)19(4,27-7-2)28-8-3/h10-11,14H,6-9,12,21H2,1-5H3,(H,22,25)/t14-,20+/m1/s1
InChIKeyYPSIXFSKWJTJJY-VLIAUNLRSA-N
XLogP2.20
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 149402773) is (4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is CCC[C@@H](NC(=O)[C@]1(N)CSC(C(C)(OCC)OCC)=N1)c1cc(OC)cc(=O)o1.
What is the InChIKey of (4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The InChIKey is YPSIXFSKWJTJJY-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H31N3O6S/c1-6-9-14(15-10-13(26-5)11-16(24)29-15)22-17(25)20(21)12-30-18(23-20)19(4,27-7-2)28-8-3/h10-11,14H,6-9,12,21H2,1-5H3,(H,22,25)/t14-,20+/m1/s1.
What are the key properties of (4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
(4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 149402773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).