N'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide

C25H21F3N6O3S — CID 3725741

IUPACN'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
SMILESO=C(NNC(=O)c1n[nH]c2ccccc12)c1csc(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C25H21F3N6O3S/c26-25(27,28)17-7-3-1-5-15(17)24(37)34-11-9-14(10-12-34)23-29-19(13-38-23)21(35)32-33-22(36)20-16-6-2-4-8-18(16)30-31-20/h1-8,13-14H,9-12H2,(H,30,31)(H,32,35)(H,33,36)
InChIKeySWJNNQDGMSVOSR-UHFFFAOYSA-N
MW542.54 g/mol
LogP4.13
Rot. Bonds4

About N'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide

N'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide (PubChem CID 3725741) has the molecular formula C25H21F3N6O3S and a molecular weight of 542.54 g/mol. Its IUPAC name is N'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
PubChem CID3725741
Molecular FormulaC25H21F3N6O3S
Molecular Weight542.54 g/mol
Exact Mass542.13
IUPAC NameN'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
SMILESO=C(NNC(=O)c1n[nH]c2ccccc12)c1csc(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C25H21F3N6O3S/c26-25(27,28)17-7-3-1-5-15(17)24(37)34-11-9-14(10-12-34)23-29-19(13-38-23)21(35)32-33-22(36)20-16-6-2-4-8-18(16)30-31-20/h1-8,13-14H,9-12H2,(H,30,31)(H,32,35)(H,33,36)
InChIKeySWJNNQDGMSVOSR-UHFFFAOYSA-N
XLogP4.13
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide?
The IUPAC name of N'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide (CID 3725741) is N'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for N'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for N'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide is O=C(NNC(=O)c1n[nH]c2ccccc12)c1csc(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of N'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide?
The InChIKey is SWJNNQDGMSVOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3S/c26-25(27,28)17-7-3-1-5-15(17)24(37)34-11-9-14(10-12-34)23-29-19(13-38-23)21(35)32-33-22(36)20-16-6-2-4-8-18(16)30-31-20/h1-8,13-14H,9-12H2,(H,30,31)(H,32,35)(H,33,36).
What are the key properties of N'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide?
N'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide has a molecular weight of 542.54 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-indazole-3-carbonyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 3725741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).