N-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C23H29N5O2S2 — CID 71469045

IUPACN-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCCC(=O)Nc1ccccc1N
InChIInChI=1S/C23H29N5O2S2/c1-15(2)14-18-20(28-23(32-18)22-26-12-13-31-22)21(30)25-11-7-3-4-10-19(29)27-17-9-6-5-8-16(17)24/h5-6,8-9,12-13,15H,3-4,7,10-11,14,24H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyPJQXKFOXWRNODM-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.98
Rot. Bonds11

About N-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

N-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71469045) has the molecular formula C23H29N5O2S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID71469045
Molecular FormulaC23H29N5O2S2
Molecular Weight471.65 g/mol
Exact Mass471.18
IUPAC NameN-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCCC(=O)Nc1ccccc1N
InChIInChI=1S/C23H29N5O2S2/c1-15(2)14-18-20(28-23(32-18)22-26-12-13-31-22)21(30)25-11-7-3-4-10-19(29)27-17-9-6-5-8-16(17)24/h5-6,8-9,12-13,15H,3-4,7,10-11,14,24H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyPJQXKFOXWRNODM-UHFFFAOYSA-N
XLogP4.98
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 71469045) is N-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCCC(=O)Nc1ccccc1N.
What is the InChIKey of N-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is PJQXKFOXWRNODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S2/c1-15(2)14-18-20(28-23(32-18)22-26-12-13-31-22)21(30)25-11-7-3-4-10-19(29)27-17-9-6-5-8-16(17)24/h5-6,8-9,12-13,15H,3-4,7,10-11,14,24H2,1-2H3,(H,25,30)(H,27,29).
What are the key properties of N-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
N-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 471.65 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoanilino)-6-oxohexyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71469045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).