methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate

C20H26N4O3S — CID 134091752

IUPACmethyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(N/C(=N/Cc2cccs2)N2CC(C)NC(C)C2)c1
InChIInChI=1S/C20H26N4O3S/c1-13-11-24(12-14(2)22-13)20(21-10-16-5-4-8-28-16)23-17-9-15(19(26)27-3)6-7-18(17)25/h4-9,13-14,22,25H,10-12H2,1-3H3,(H,21,23)
InChIKeyYOLAYTIKEMEUHE-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.89
Rot. Bonds4

About methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate

methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate (PubChem CID 134091752) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate
PubChem CID134091752
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Namemethyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(N/C(=N/Cc2cccs2)N2CC(C)NC(C)C2)c1
InChIInChI=1S/C20H26N4O3S/c1-13-11-24(12-14(2)22-13)20(21-10-16-5-4-8-28-16)23-17-9-15(19(26)27-3)6-7-18(17)25/h4-9,13-14,22,25H,10-12H2,1-3H3,(H,21,23)
InChIKeyYOLAYTIKEMEUHE-UHFFFAOYSA-N
XLogP2.89
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-5-phenylphenyl)-N'-(thiophen-2-ylmethyl)morpholine-4-carboximidamide
CID 134121712
N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 134088818
N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 134088813
N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide
CID 134111496
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
methyl 3-(ethoxycarbonylamino)-4-hydroxybenzoate
CID 139715315
methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
CID 66521938
methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate
CID 78879191
methyl 3-(benzylamino)-4-hydroxybenzoate
CID 83317646
methyl 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-4-methylbenzoate
CID 8898920
methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate
CID 176515178
methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 44633551

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate (CID 134091752) is methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate is COC(=O)c1ccc(O)c(N/C(=N/Cc2cccs2)N2CC(C)NC(C)C2)c1.
What is the InChIKey of methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate?
The InChIKey is YOLAYTIKEMEUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-13-11-24(12-14(2)22-13)20(21-10-16-5-4-8-28-16)23-17-9-15(19(26)27-3)6-7-18(17)25/h4-9,13-14,22,25H,10-12H2,1-3H3,(H,21,23).
What are the key properties of methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate?
methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate has a molecular weight of 402.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate is sourced from PubChem (CID 134091752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).