1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide

C26H29FN6OS — CID 139346454

IUPAC1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide
SMILESNCCN1CCC(Nc2cc(C(=O)NNc3ccc(F)cc3)cc3c2Nc2ccccc2S3)CC1
InChIInChI=1S/C26H29FN6OS/c27-18-5-7-20(8-6-18)31-32-26(34)17-15-22(29-19-9-12-33(13-10-19)14-11-28)25-24(16-17)35-23-4-2-1-3-21(23)30-25/h1-8,15-16,19,29-31H,9-14,28H2,(H,32,34)
InChIKeyBBPOMBPAPGRGJQ-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.63
Rot. Bonds7

About 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide

1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide (PubChem CID 139346454) has the molecular formula C26H29FN6OS and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide.

Molecular Properties

Compound Name1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide
PubChem CID139346454
Molecular FormulaC26H29FN6OS
Molecular Weight492.62 g/mol
Exact Mass492.21
IUPAC Name1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide
SMILESNCCN1CCC(Nc2cc(C(=O)NNc3ccc(F)cc3)cc3c2Nc2ccccc2S3)CC1
InChIInChI=1S/C26H29FN6OS/c27-18-5-7-20(8-6-18)31-32-26(34)17-15-22(29-19-9-12-33(13-10-19)14-11-28)25-24(16-17)35-23-4-2-1-3-21(23)30-25/h1-8,15-16,19,29-31H,9-14,28H2,(H,32,34)
InChIKeyBBPOMBPAPGRGJQ-UHFFFAOYSA-N
XLogP4.63
TPSA94.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide?
The IUPAC name of 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide (CID 139346454) is 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide.
What is the SMILES notation for 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide?
The canonical SMILES for 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide is NCCN1CCC(Nc2cc(C(=O)NNc3ccc(F)cc3)cc3c2Nc2ccccc2S3)CC1.
What is the InChIKey of 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide?
The InChIKey is BBPOMBPAPGRGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6OS/c27-18-5-7-20(8-6-18)31-32-26(34)17-15-22(29-19-9-12-33(13-10-19)14-11-28)25-24(16-17)35-23-4-2-1-3-21(23)30-25/h1-8,15-16,19,29-31H,9-14,28H2,(H,32,34).
What are the key properties of 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide?
1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide has a molecular weight of 492.62 g/mol, XLogP of 4.63, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide is sourced from PubChem (CID 139346454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).