N-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide

C20H24N4O3S — CID 126489770

IUPACN-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide
SMILESC/N=C/Nc1c(O)cc(-c2sc(C(=O)N3CCN(C)CC3)cc2C)cc1C=O
InChIInChI=1S/C20H24N4O3S/c1-13-8-17(20(27)24-6-4-23(3)5-7-24)28-19(13)14-9-15(11-25)18(16(26)10-14)22-12-21-2/h8-12,26H,4-7H2,1-3H3,(H,21,22)
InChIKeyFBHGHSNZSADIJS-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.70
Rot. Bonds5

About N-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide

N-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide (PubChem CID 126489770) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide
PubChem CID126489770
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide
SMILESC/N=C/Nc1c(O)cc(-c2sc(C(=O)N3CCN(C)CC3)cc2C)cc1C=O
InChIInChI=1S/C20H24N4O3S/c1-13-8-17(20(27)24-6-4-23(3)5-7-24)28-19(13)14-9-15(11-25)18(16(26)10-14)22-12-21-2/h8-12,26H,4-7H2,1-3H3,(H,21,22)
InChIKeyFBHGHSNZSADIJS-UHFFFAOYSA-N
XLogP2.70
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide?
The IUPAC name of N-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide (CID 126489770) is N-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide?
The canonical SMILES for N-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide is C/N=C/Nc1c(O)cc(-c2sc(C(=O)N3CCN(C)CC3)cc2C)cc1C=O.
What is the InChIKey of N-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide?
The InChIKey is FBHGHSNZSADIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-13-8-17(20(27)24-6-4-23(3)5-7-24)28-19(13)14-9-15(11-25)18(16(26)10-14)22-12-21-2/h8-12,26H,4-7H2,1-3H3,(H,21,22).
What are the key properties of N-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide?
N-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide has a molecular weight of 400.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-formyl-6-hydroxy-4-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]phenyl]-N'-methylmethanimidamide is sourced from PubChem (CID 126489770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).