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

C22H33N3O5S — CID 148640093

IUPAC(4R)-2-acetyl-4-amino-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESCCCCCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(C(C)=O)=N2)oc(=O)c1
InChIInChI=1S/C22H33N3O5S/c1-4-6-7-8-9-11-29-16-12-18(30-19(27)13-16)17(10-5-2)24-21(28)22(23)14-31-20(25-22)15(3)26/h12-13,17H,4-11,14,23H2,1-3H3,(H,24,28)/t17-,22+/m1/s1
InChIKeyNJVPOLZQNWAHRX-VGSWGCGISA-N
MW451.59 g/mol
LogP3.34
Rot. Bonds13

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

(4R)-2-acetyl-4-amino-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 148640093) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is (4R)-2-acetyl-4-amino-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-acetyl-4-amino-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
PubChem CID148640093
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Name(4R)-2-acetyl-4-amino-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESCCCCCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(C(C)=O)=N2)oc(=O)c1
InChIInChI=1S/C22H33N3O5S/c1-4-6-7-8-9-11-29-16-12-18(30-19(27)13-16)17(10-5-2)24-21(28)22(23)14-31-20(25-22)15(3)26/h12-13,17H,4-11,14,23H2,1-3H3,(H,24,28)/t17-,22+/m1/s1
InChIKeyNJVPOLZQNWAHRX-VGSWGCGISA-N
XLogP3.34
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-acetyl-4-amino-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-2-acetyl-4-amino-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 148640093) is (4R)-2-acetyl-4-amino-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-2-acetyl-4-amino-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-2-acetyl-4-amino-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is CCCCCCCOc1cc([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-(4-heptoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The InChIKey is NJVPOLZQNWAHRX-VGSWGCGISA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-4-6-7-8-9-11-29-16-12-18(30-19(27)13-16)17(10-5-2)24-21(28)22(23)14-31-20(25-22)15(3)26/h12-13,17H,4-11,14,23H2,1-3H3,(H,24,28)/t17-,22+/m1/s1.
What are the key properties of (4R)-2-acetyl-4-amino-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
(4R)-2-acetyl-4-amino-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 3.34, 13 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-(4-heptoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 148640093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).