(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide

C24H36N2O5S — CID 163684542

IUPAC(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESC=CCOC1=CC(=O)CC([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)(OCC)OCC)=N2)=C1
InChIInChI=1S/C24H36N2O5S/c1-7-11-20(17-13-18(27)15-19(14-17)29-12-8-2)25-21(28)23(5)16-32-22(26-23)24(6,30-9-3)31-10-4/h8,14-15,20H,2,7,9-13,16H2,1,3-6H3,(H,25,28)/t20-,23+/m1/s1
InChIKeyJNRWYCCMWOPZRD-OFNKIYASSA-N
MW464.63 g/mol
LogP3.95
Rot. Bonds13

About (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide

(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 163684542) has the molecular formula C24H36N2O5S and a molecular weight of 464.63 g/mol. Its IUPAC name is (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide
PubChem CID163684542
Molecular FormulaC24H36N2O5S
Molecular Weight464.63 g/mol
Exact Mass464.23
IUPAC Name(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESC=CCOC1=CC(=O)CC([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)(OCC)OCC)=N2)=C1
InChIInChI=1S/C24H36N2O5S/c1-7-11-20(17-13-18(27)15-19(14-17)29-12-8-2)25-21(28)23(5)16-32-22(26-23)24(6,30-9-3)31-10-4/h8,14-15,20H,2,7,9-13,16H2,1,3-6H3,(H,25,28)/t20-,23+/m1/s1
InChIKeyJNRWYCCMWOPZRD-OFNKIYASSA-N
XLogP3.95
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 163684542) is (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide is C=CCOC1=CC(=O)CC([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)(OCC)OCC)=N2)=C1.
What is the InChIKey of (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The InChIKey is JNRWYCCMWOPZRD-OFNKIYASSA-N. The full InChI is InChI=1S/C24H36N2O5S/c1-7-11-20(17-13-18(27)15-19(14-17)29-12-8-2)25-21(28)23(5)16-32-22(26-23)24(6,30-9-3)31-10-4/h8,14-15,20H,2,7,9-13,16H2,1,3-6H3,(H,25,28)/t20-,23+/m1/s1.
What are the key properties of (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 464.63 g/mol, XLogP of 3.95, 13 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)-4-methyl-N-[(1R)-1-(5-oxo-3-prop-2-enoxycyclohexa-1,3-dien-1-yl)butyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163684542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).