N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide

C23H25N5O3S — CID 11911745

IUPACN-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccs3)n2)cc1
InChIInChI=1S/C23H25N5O3S/c1-28(2)15-7-5-14(6-8-15)22(29)25-17-12-30-21-18(13-31-20(17)21)27-23-24-10-9-16(26-23)19-4-3-11-32-19/h3-11,17-18,20-21H,12-13H2,1-2H3,(H,25,29)(H,24,26,27)/t17-,18-,20+,21+/m0/s1
InChIKeyWFXHQBGOFUWODE-FMWKFLBASA-N
MW451.55 g/mol
LogP2.65
Rot. Bonds6

About N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide

N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide (PubChem CID 11911745) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide
PubChem CID11911745
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccs3)n2)cc1
InChIInChI=1S/C23H25N5O3S/c1-28(2)15-7-5-14(6-8-15)22(29)25-17-12-30-21-18(13-31-20(17)21)27-23-24-10-9-16(26-23)19-4-3-11-32-19/h3-11,17-18,20-21H,12-13H2,1-2H3,(H,25,29)(H,24,26,27)/t17-,18-,20+,21+/m0/s1
InChIKeyWFXHQBGOFUWODE-FMWKFLBASA-N
XLogP2.65
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide (CID 11911745) is N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccs3)n2)cc1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide?
The InChIKey is WFXHQBGOFUWODE-FMWKFLBASA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-28(2)15-7-5-14(6-8-15)22(29)25-17-12-30-21-18(13-31-20(17)21)27-23-24-10-9-16(26-23)19-4-3-11-32-19/h3-11,17-18,20-21H,12-13H2,1-2H3,(H,25,29)(H,24,26,27)/t17-,18-,20+,21+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide?
N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide has a molecular weight of 451.55 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 11911745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).