2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate

C25H29N5O3S — CID 69100603

IUPAC2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate
SMILESCN1CCN(CCOC(=O)Nc2ccc(C(=O)N(N)c3cccc(-c4cccs4)c3)cc2)CC1
InChIInChI=1S/C25H29N5O3S/c1-28-11-13-29(14-12-28)15-16-33-25(32)27-21-9-7-19(8-10-21)24(31)30(26)22-5-2-4-20(18-22)23-6-3-17-34-23/h2-10,17-18H,11-16,26H2,1H3,(H,27,32)
InChIKeyUQGMXPHKXYSGRL-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.73
Rot. Bonds7

About 2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate

2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate (PubChem CID 69100603) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate
PubChem CID69100603
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate
SMILESCN1CCN(CCOC(=O)Nc2ccc(C(=O)N(N)c3cccc(-c4cccs4)c3)cc2)CC1
InChIInChI=1S/C25H29N5O3S/c1-28-11-13-29(14-12-28)15-16-33-25(32)27-21-9-7-19(8-10-21)24(31)30(26)22-5-2-4-20(18-22)23-6-3-17-34-23/h2-10,17-18H,11-16,26H2,1H3,(H,27,32)
InChIKeyUQGMXPHKXYSGRL-UHFFFAOYSA-N
XLogP3.73
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate (CID 69100603) is 2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate is CN1CCN(CCOC(=O)Nc2ccc(C(=O)N(N)c3cccc(-c4cccs4)c3)cc2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate?
The InChIKey is UQGMXPHKXYSGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-28-11-13-29(14-12-28)15-16-33-25(32)27-21-9-7-19(8-10-21)24(31)30(26)22-5-2-4-20(18-22)23-6-3-17-34-23/h2-10,17-18H,11-16,26H2,1H3,(H,27,32).
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate?
2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate has a molecular weight of 479.61 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 69100603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).