2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide

C21H22ClN7O4 — CID 175214330

IUPAC2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(Cl)nc(N5CCOCC5)n4)CC3)oc12
InChIInChI=1S/C21H22ClN7O4/c22-19-24-20(26-21(25-19)29-8-10-32-11-9-29)28-6-4-27(5-7-28)18(31)15-12-13-2-1-3-14(17(23)30)16(13)33-15/h1-3,12H,4-11H2,(H2,23,30)
InChIKeyMNTZLHCYHPFTJS-UHFFFAOYSA-N
MW471.91 g/mol
LogP1.17
Rot. Bonds4

About 2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide

2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (PubChem CID 175214330) has the molecular formula C21H22ClN7O4 and a molecular weight of 471.91 g/mol. Its IUPAC name is 2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
PubChem CID175214330
Molecular FormulaC21H22ClN7O4
Molecular Weight471.91 g/mol
Exact Mass471.14
IUPAC Name2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(Cl)nc(N5CCOCC5)n4)CC3)oc12
InChIInChI=1S/C21H22ClN7O4/c22-19-24-20(26-21(25-19)29-8-10-32-11-9-29)28-6-4-27(5-7-28)18(31)15-12-13-2-1-3-14(17(23)30)16(13)33-15/h1-3,12H,4-11H2,(H2,23,30)
InChIKeyMNTZLHCYHPFTJS-UHFFFAOYSA-N
XLogP1.17
TPSA130.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
The IUPAC name of 2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (CID 175214330) is 2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide.
What is the SMILES notation for 2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
The canonical SMILES for 2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(Cl)nc(N5CCOCC5)n4)CC3)oc12.
What is the InChIKey of 2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
The InChIKey is MNTZLHCYHPFTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O4/c22-19-24-20(26-21(25-19)29-8-10-32-11-9-29)28-6-4-27(5-7-28)18(31)15-12-13-2-1-3-14(17(23)30)16(13)33-15/h1-3,12H,4-11H2,(H2,23,30).
What are the key properties of 2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide has a molecular weight of 471.91 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 175214330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).