(4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

C18H23N3O5S — CID 153016664

IUPAC(4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESC=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(C(C)=O)=N2)oc(=O)c1
InChIInChI=1S/C18H23N3O5S/c1-4-6-13(14-8-12(25-7-5-2)9-15(23)26-14)20-17(24)18(19)10-27-16(21-18)11(3)22/h5,8-9,13H,2,4,6-7,10,19H2,1,3H3,(H,20,24)/t13-,18+/m1/s1
InChIKeyVBCRCNGUUDATNP-ACJLOTCBSA-N
MW393.47 g/mol
LogP1.55
Rot. Bonds9

About (4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

(4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 153016664) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is (4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
PubChem CID153016664
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name(4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESC=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(C(C)=O)=N2)oc(=O)c1
InChIInChI=1S/C18H23N3O5S/c1-4-6-13(14-8-12(25-7-5-2)9-15(23)26-14)20-17(24)18(19)10-27-16(21-18)11(3)22/h5,8-9,13H,2,4,6-7,10,19H2,1,3H3,(H,20,24)/t13-,18+/m1/s1
InChIKeyVBCRCNGUUDATNP-ACJLOTCBSA-N
XLogP1.55
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 153016664) is (4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(C(C)=O)=N2)oc(=O)c1.
What is the InChIKey of (4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The InChIKey is VBCRCNGUUDATNP-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-4-6-13(14-8-12(25-7-5-2)9-15(23)26-14)20-17(24)18(19)10-27-16(21-18)11(3)22/h5,8-9,13H,2,4,6-7,10,19H2,1,3H3,(H,20,24)/t13-,18+/m1/s1.
What are the key properties of (4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
(4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-acetyl-4-amino-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 153016664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).