1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid

C20H22F3N5O3S — CID 139346502

IUPAC1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid
SMILESNNC(=O)c1cc(NC2CCNCC2)c2c(c1)Sc1ccccc1N2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5OS.C2HF3O2/c19-23-18(24)11-9-14(21-12-5-7-20-8-6-12)17-16(10-11)25-15-4-2-1-3-13(15)22-17;3-2(4,5)1(6)7/h1-4,9-10,12,20-22H,5-8,19H2,(H,23,24);(H,6,7)
InChIKeyPLSWXITWRZWPKE-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.30
Rot. Bonds3

About 1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid

1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 139346502) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is 1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid
PubChem CID139346502
Molecular FormulaC20H22F3N5O3S
Molecular Weight469.49 g/mol
Exact Mass469.14
IUPAC Name1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid
SMILESNNC(=O)c1cc(NC2CCNCC2)c2c(c1)Sc1ccccc1N2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5OS.C2HF3O2/c19-23-18(24)11-9-14(21-12-5-7-20-8-6-12)17-16(10-11)25-15-4-2-1-3-13(15)22-17;3-2(4,5)1(6)7/h1-4,9-10,12,20-22H,5-8,19H2,(H,23,24);(H,6,7)
InChIKeyPLSWXITWRZWPKE-UHFFFAOYSA-N
XLogP3.30
TPSA128.51 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 53.30
H-Bond Donors ≤ 56
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 1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid (CID 139346502) is 1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid is NNC(=O)c1cc(NC2CCNCC2)c2c(c1)Sc1ccccc1N2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid?
The InChIKey is PLSWXITWRZWPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS.C2HF3O2/c19-23-18(24)11-9-14(21-12-5-7-20-8-6-12)17-16(10-11)25-15-4-2-1-3-13(15)22-17;3-2(4,5)1(6)7/h1-4,9-10,12,20-22H,5-8,19H2,(H,23,24);(H,6,7).
What are the key properties of 1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid?
1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 469.49 g/mol, XLogP of 3.30, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139346502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).