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

C38H51N5O10S2 — CID 163997040

IUPAC(4R)-2-acetyl-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-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(C)CSC(C(C)=O)=N2)oc(=O)c1.CCC[C@@H](NC(=O)[C@]1(C)CSC(C(C)=O)=N1)c1cc(OCCCN)cc(=O)o1
InChIInChI=1S/C19H27N3O5S.C19H24N2O5S/c1-4-6-14(15-9-13(10-16(24)27-15)26-8-5-7-20)21-18(25)19(3)11-28-17(22-19)12(2)23;1-5-7-14(15-9-13(25-8-6-2)10-16(23)26-15)20-18(24)19(4)11-27-17(21-19)12(3)22/h9-10,14H,4-8,11,20H2,1-3H3,(H,21,25);6,9-10,14H,2,5,7-8,11H2,1,3-4H3,(H,20,24)/t2*14-,19+/m11/s1
InChIKeyUFPNMABHKPNCDX-ZKRGWDRTSA-N
MW801.98 g/mol
LogP4.47
Rot. Bonds19

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

(4R)-2-acetyl-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 163997040) has the molecular formula C38H51N5O10S2 and a molecular weight of 801.98 g/mol. Its IUPAC name is (4R)-2-acetyl-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-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-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
PubChem CID163997040
Molecular FormulaC38H51N5O10S2
Molecular Weight801.98 g/mol
Exact Mass801.31
IUPAC Name(4R)-2-acetyl-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-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(C)CSC(C(C)=O)=N2)oc(=O)c1.CCC[C@@H](NC(=O)[C@]1(C)CSC(C(C)=O)=N1)c1cc(OCCCN)cc(=O)o1
InChIInChI=1S/C19H27N3O5S.C19H24N2O5S/c1-4-6-14(15-9-13(10-16(24)27-15)26-8-5-7-20)21-18(25)19(3)11-28-17(22-19)12(2)23;1-5-7-14(15-9-13(25-8-6-2)10-16(23)26-15)20-18(24)19(4)11-27-17(21-19)12(3)22/h9-10,14H,4-8,11,20H2,1-3H3,(H,21,25);6,9-10,14H,2,5,7-8,11H2,1,3-4H3,(H,20,24)/t2*14-,19+/m11/s1
InChIKeyUFPNMABHKPNCDX-ZKRGWDRTSA-N
XLogP4.47
TPSA221.96 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.98
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4R)-2-acetyl-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-acetyl-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-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-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 163997040) is (4R)-2-acetyl-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-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-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-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-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-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(C)CSC(C(C)=O)=N2)oc(=O)c1.CCC[C@@H](NC(=O)[C@]1(C)CSC(C(C)=O)=N1)c1cc(OCCCN)cc(=O)o1.
What is the InChIKey of (4R)-2-acetyl-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The InChIKey is UFPNMABHKPNCDX-ZKRGWDRTSA-N. The full InChI is InChI=1S/C19H27N3O5S.C19H24N2O5S/c1-4-6-14(15-9-13(10-16(24)27-15)26-8-5-7-20)21-18(25)19(3)11-28-17(22-19)12(2)23;1-5-7-14(15-9-13(25-8-6-2)10-16(23)26-15)20-18(24)19(4)11-27-17(21-19)12(3)22/h9-10,14H,4-8,11,20H2,1-3H3,(H,21,25);6,9-10,14H,2,5,7-8,11H2,1,3-4H3,(H,20,24)/t2*14-,19+/m11/s1.
What are the key properties of (4R)-2-acetyl-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
(4R)-2-acetyl-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 801.98 g/mol, XLogP of 4.47, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-acetyl-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163997040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).