1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine

C21H29N5OS — CID 145422295

IUPAC1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine
SMILESCN.NCCN1CCC(Nc2cc(C=O)cc3c2Nc2ccccc2S3)CC1
InChIInChI=1S/C20H24N4OS.CH5N/c21-7-10-24-8-5-15(6-9-24)22-17-11-14(13-25)12-19-20(17)23-16-3-1-2-4-18(16)26-19;1-2/h1-4,11-13,15,22-23H,5-10,21H2;2H2,1H3
InChIKeyBLYXAFSAAYNSRG-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.12
Rot. Bonds5

About 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine

1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine (PubChem CID 145422295) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine.

Molecular Properties

Compound Name1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine
PubChem CID145422295
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine
SMILESCN.NCCN1CCC(Nc2cc(C=O)cc3c2Nc2ccccc2S3)CC1
InChIInChI=1S/C20H24N4OS.CH5N/c21-7-10-24-8-5-15(6-9-24)22-17-11-14(13-25)12-19-20(17)23-16-3-1-2-4-18(16)26-19;1-2/h1-4,11-13,15,22-23H,5-10,21H2;2H2,1H3
InChIKeyBLYXAFSAAYNSRG-UHFFFAOYSA-N
XLogP3.12
TPSA96.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

10H-Phenothiazine-3-carboxaldehyde, 10-butyl-
CID 11380556
10-Hexyl-10H-phenothiazine-3-carbaldehyde
CID 23627140
1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-10H-phenothiazine-3-carbohydrazide
CID 139346454
1-(piperidin-4-ylamino)-10H-phenothiazine-3-carbohydrazide;2,2,2-trifluoroacetic acid
CID 139346502
[9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 139346574
[9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone
CID 139346575
3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide
CID 139346577
1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide
CID 139346587
3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide
CID 139346767
N-(2-aminoethyl)-9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazine-3-carboxamide
CID 139362613
1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde
CID 145422312
cyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine
CID 145422320

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine?
The IUPAC name of 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine (CID 145422295) is 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine.
What is the SMILES notation for 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine?
The canonical SMILES for 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine is CN.NCCN1CCC(Nc2cc(C=O)cc3c2Nc2ccccc2S3)CC1.
What is the InChIKey of 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine?
The InChIKey is BLYXAFSAAYNSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS.CH5N/c21-7-10-24-8-5-15(6-9-24)22-17-11-14(13-25)12-19-20(17)23-16-3-1-2-4-18(16)26-19;1-2/h1-4,11-13,15,22-23H,5-10,21H2;2H2,1H3.
What are the key properties of 1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine?
1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine has a molecular weight of 399.56 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 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]-10H-phenothiazine-3-carbaldehyde;methanamine is sourced from PubChem (CID 145422295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).