N-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide

C17H19N3OS — CID 52941232

IUPACN-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide
SMILESC[C@@H](NC(=O)N1c2ccccc2Sc2ccccc21)N(C)C
InChIInChI=1S/C17H19N3OS/c1-12(19(2)3)18-17(21)20-13-8-4-6-10-15(13)22-16-11-7-5-9-14(16)20/h4-12H,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyHOTFFBPCMIIGFY-LBPRGKRZSA-N
MW313.43 g/mol
LogP3.91
Rot. Bonds2

About N-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide

N-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide (PubChem CID 52941232) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide
PubChem CID52941232
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC NameN-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide
SMILESC[C@@H](NC(=O)N1c2ccccc2Sc2ccccc21)N(C)C
InChIInChI=1S/C17H19N3OS/c1-12(19(2)3)18-17(21)20-13-8-4-6-10-15(13)22-16-11-7-5-9-14(16)20/h4-12H,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyHOTFFBPCMIIGFY-LBPRGKRZSA-N
XLogP3.91
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide?
The IUPAC name of N-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide (CID 52941232) is N-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide.
What is the SMILES notation for N-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide?
The canonical SMILES for N-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide is C[C@@H](NC(=O)N1c2ccccc2Sc2ccccc21)N(C)C.
What is the InChIKey of N-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide?
The InChIKey is HOTFFBPCMIIGFY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-12(19(2)3)18-17(21)20-13-8-4-6-10-15(13)22-16-11-7-5-9-14(16)20/h4-12H,1-3H3,(H,18,21)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide?
N-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide has a molecular weight of 313.43 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(dimethylamino)ethyl]phenothiazine-10-carboxamide is sourced from PubChem (CID 52941232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).