N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

C21H28N4O4S — CID 23144172

IUPACN-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESCN1CCCN(CC(=O)Nc2nc(-c3ccco3)c(C(=O)C3CCOCC3)s2)CC1
InChIInChI=1S/C21H28N4O4S/c1-24-7-3-8-25(10-9-24)14-17(26)22-21-23-18(16-4-2-11-29-16)20(30-21)19(27)15-5-12-28-13-6-15/h2,4,11,15H,3,5-10,12-14H2,1H3,(H,22,23,26)
InChIKeyLYIKWUSEOUVNDY-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.59
Rot. Bonds6

About N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide (PubChem CID 23144172) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
PubChem CID23144172
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC NameN-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESCN1CCCN(CC(=O)Nc2nc(-c3ccco3)c(C(=O)C3CCOCC3)s2)CC1
InChIInChI=1S/C21H28N4O4S/c1-24-7-3-8-25(10-9-24)14-17(26)22-21-23-18(16-4-2-11-29-16)20(30-21)19(27)15-5-12-28-13-6-15/h2,4,11,15H,3,5-10,12-14H2,1H3,(H,22,23,26)
InChIKeyLYIKWUSEOUVNDY-UHFFFAOYSA-N
XLogP2.59
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide (CID 23144172) is N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide is CN1CCCN(CC(=O)Nc2nc(-c3ccco3)c(C(=O)C3CCOCC3)s2)CC1.
What is the InChIKey of N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The InChIKey is LYIKWUSEOUVNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-24-7-3-8-25(10-9-24)14-17(26)22-21-23-18(16-4-2-11-29-16)20(30-21)19(27)15-5-12-28-13-6-15/h2,4,11,15H,3,5-10,12-14H2,1H3,(H,22,23,26).
What are the key properties of N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide has a molecular weight of 432.55 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 23144172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).