N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide

C27H37N3OS — CID 58080967

IUPACN-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide
SMILESCCCC(=O)NCCN1CCC(CCCN2c3ccccc3Sc3ccc(C)cc32)CC1
InChIInChI=1S/C27H37N3OS/c1-3-7-27(31)28-15-19-29-17-13-22(14-18-29)8-6-16-30-23-9-4-5-10-25(23)32-26-12-11-21(2)20-24(26)30/h4-5,9-12,20,22H,3,6-8,13-19H2,1-2H3,(H,28,31)
InChIKeyCQKOAXHUTZYDHF-UHFFFAOYSA-N
MW451.68 g/mol
LogP6.01
Rot. Bonds9

About N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide

N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide (PubChem CID 58080967) has the molecular formula C27H37N3OS and a molecular weight of 451.68 g/mol. Its IUPAC name is N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide.

Molecular Properties

Compound NameN-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide
PubChem CID58080967
Molecular FormulaC27H37N3OS
Molecular Weight451.68 g/mol
Exact Mass451.27
IUPAC NameN-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide
SMILESCCCC(=O)NCCN1CCC(CCCN2c3ccccc3Sc3ccc(C)cc32)CC1
InChIInChI=1S/C27H37N3OS/c1-3-7-27(31)28-15-19-29-17-13-22(14-18-29)8-6-16-30-23-9-4-5-10-25(23)32-26-12-11-21(2)20-24(26)30/h4-5,9-12,20,22H,3,6-8,13-19H2,1-2H3,(H,28,31)
InChIKeyCQKOAXHUTZYDHF-UHFFFAOYSA-N
XLogP6.01
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine
CID 58080970
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
CID 67474879
10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine
CID 57034307
4-[1-[4-(2-methylphenothiazin-10-yl)butyl]piperidin-4-yl]morpholine
CID 135264183
methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid
CID 68627838
N-[(2S)-2,3-dihydroxypropyl]-2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]acetamide
CID 159514763
10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol
CID 159920059
bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 25111881
N-[3-(2-methylphenothiazin-10-yl)propyl]heptan-4-amine
CID 143961192
N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide
CID 70929070
tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate
CID 68982973
decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide
CID 70091154

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide?
The IUPAC name of N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide (CID 58080967) is N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide.
What is the SMILES notation for N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide?
The canonical SMILES for N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide is CCCC(=O)NCCN1CCC(CCCN2c3ccccc3Sc3ccc(C)cc32)CC1.
What is the InChIKey of N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide?
The InChIKey is CQKOAXHUTZYDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3OS/c1-3-7-27(31)28-15-19-29-17-13-22(14-18-29)8-6-16-30-23-9-4-5-10-25(23)32-26-12-11-21(2)20-24(26)30/h4-5,9-12,20,22H,3,6-8,13-19H2,1-2H3,(H,28,31).
What are the key properties of N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide?
N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide has a molecular weight of 451.68 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 58080967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).