4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide

C23H25ClN6O3S — CID 86642813

IUPAC4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(CCc2ccc([N+](=O)[O-])c(Nc3nc(-c4cccc(Cl)c4)c(C(N)=O)s3)c2)CC1
InChIInChI=1S/C23H25ClN6O3S/c1-28-9-11-29(12-10-28)8-7-15-5-6-19(30(32)33)18(13-15)26-23-27-20(21(34-23)22(25)31)16-3-2-4-17(24)14-16/h2-6,13-14H,7-12H2,1H3,(H2,25,31)(H,26,27)
InChIKeyRQTCXQFMOPBYLZ-UHFFFAOYSA-N
MW501.01 g/mol
LogP4.00
Rot. Bonds8

About 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide

4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide (PubChem CID 86642813) has the molecular formula C23H25ClN6O3S and a molecular weight of 501.01 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide
PubChem CID86642813
Molecular FormulaC23H25ClN6O3S
Molecular Weight501.01 g/mol
Exact Mass500.14
IUPAC Name4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(CCc2ccc([N+](=O)[O-])c(Nc3nc(-c4cccc(Cl)c4)c(C(N)=O)s3)c2)CC1
InChIInChI=1S/C23H25ClN6O3S/c1-28-9-11-29(12-10-28)8-7-15-5-6-19(30(32)33)18(13-15)26-23-27-20(21(34-23)22(25)31)16-3-2-4-17(24)14-16/h2-6,13-14H,7-12H2,1H3,(H2,25,31)(H,26,27)
InChIKeyRQTCXQFMOPBYLZ-UHFFFAOYSA-N
XLogP4.00
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide (CID 86642813) is 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide is CN1CCN(CCc2ccc([N+](=O)[O-])c(Nc3nc(-c4cccc(Cl)c4)c(C(N)=O)s3)c2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide?
The InChIKey is RQTCXQFMOPBYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3S/c1-28-9-11-29(12-10-28)8-7-15-5-6-19(30(32)33)18(13-15)26-23-27-20(21(34-23)22(25)31)16-3-2-4-17(24)14-16/h2-6,13-14H,7-12H2,1H3,(H2,25,31)(H,26,27).
What are the key properties of 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide?
4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86642813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).