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

C19H25N3O5S — CID 147076873

IUPAC(4R)-2-acetyl-4-amino-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-5H-1,3-thiazole-4-carboxamide
SMILESCCC[C@@H](NC(=O)[C@]1(N)CSC(C(C)=O)=N1)c1cc(OCC2CC2)cc(=O)o1
InChIInChI=1S/C19H25N3O5S/c1-3-4-14(21-18(25)19(20)10-28-17(22-19)11(2)23)15-7-13(8-16(24)27-15)26-9-12-5-6-12/h7-8,12,14H,3-6,9-10,20H2,1-2H3,(H,21,25)/t14-,19+/m1/s1
InChIKeyBGDHLQSDDGWTAN-KUHUBIRLSA-N
MW407.49 g/mol
LogP1.78
Rot. Bonds9

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

(4R)-2-acetyl-4-amino-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 147076873) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is (4R)-2-acetyl-4-amino-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-acetyl-4-amino-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-5H-1,3-thiazole-4-carboxamide
PubChem CID147076873
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name(4R)-2-acetyl-4-amino-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-5H-1,3-thiazole-4-carboxamide
SMILESCCC[C@@H](NC(=O)[C@]1(N)CSC(C(C)=O)=N1)c1cc(OCC2CC2)cc(=O)o1
InChIInChI=1S/C19H25N3O5S/c1-3-4-14(21-18(25)19(20)10-28-17(22-19)11(2)23)15-7-13(8-16(24)27-15)26-9-12-5-6-12/h7-8,12,14H,3-6,9-10,20H2,1-2H3,(H,21,25)/t14-,19+/m1/s1
InChIKeyBGDHLQSDDGWTAN-KUHUBIRLSA-N
XLogP1.78
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-acetyl-4-amino-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-2-acetyl-4-amino-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-5H-1,3-thiazole-4-carboxamide (CID 147076873) is (4R)-2-acetyl-4-amino-N-[(1R)-1-[4-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-2-acetyl-4-amino-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-5H-1,3-thiazole-4-carboxamide is CCC[C@@H](NC(=O)[C@]1(N)CSC(C(C)=O)=N1)c1cc(OCC2CC2)cc(=O)o1.
What is the InChIKey of (4R)-2-acetyl-4-amino-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-5H-1,3-thiazole-4-carboxamide?
The InChIKey is BGDHLQSDDGWTAN-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-3-4-14(21-18(25)19(20)10-28-17(22-19)11(2)23)15-7-13(8-16(24)27-15)26-9-12-5-6-12/h7-8,12,14H,3-6,9-10,20H2,1-2H3,(H,21,25)/t14-,19+/m1/s1.
What are the key properties of (4R)-2-acetyl-4-amino-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-5H-1,3-thiazole-4-carboxamide?
(4R)-2-acetyl-4-amino-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 1.78, 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-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 147076873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).