N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide

C26H35N3OS — CID 67927926

IUPACN-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
SMILESCC(C)C(C)CNC(=O)c1ccc2c(c1)N([C@H](C)CN1CCCC1)c1ccccc1S2
InChIInChI=1S/C26H35N3OS/c1-18(2)19(3)16-27-26(30)21-11-12-25-23(15-21)29(20(4)17-28-13-7-8-14-28)22-9-5-6-10-24(22)31-25/h5-6,9-12,15,18-20H,7-8,13-14,16-17H2,1-4H3,(H,27,30)/t19?,20-/m1/s1
InChIKeyDORRFXRRXGNEBG-GFOWMXPYSA-N
MW437.65 g/mol
LogP5.80
Rot. Bonds7

About N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide

N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide (PubChem CID 67927926) has the molecular formula C26H35N3OS and a molecular weight of 437.65 g/mol. Its IUPAC name is N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
PubChem CID67927926
Molecular FormulaC26H35N3OS
Molecular Weight437.65 g/mol
Exact Mass437.25
IUPAC NameN-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
SMILESCC(C)C(C)CNC(=O)c1ccc2c(c1)N([C@H](C)CN1CCCC1)c1ccccc1S2
InChIInChI=1S/C26H35N3OS/c1-18(2)19(3)16-27-26(30)21-11-12-25-23(15-21)29(20(4)17-28-13-7-8-14-28)22-9-5-6-10-24(22)31-25/h5-6,9-12,15,18-20H,7-8,13-14,16-17H2,1-4H3,(H,27,30)/t19?,20-/m1/s1
InChIKeyDORRFXRRXGNEBG-GFOWMXPYSA-N
XLogP5.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide?
The IUPAC name of N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide (CID 67927926) is N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide.
What is the SMILES notation for N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide?
The canonical SMILES for N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide is CC(C)C(C)CNC(=O)c1ccc2c(c1)N([C@H](C)CN1CCCC1)c1ccccc1S2.
What is the InChIKey of N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide?
The InChIKey is DORRFXRRXGNEBG-GFOWMXPYSA-N. The full InChI is InChI=1S/C26H35N3OS/c1-18(2)19(3)16-27-26(30)21-11-12-25-23(15-21)29(20(4)17-28-13-7-8-14-28)22-9-5-6-10-24(22)31-25/h5-6,9-12,15,18-20H,7-8,13-14,16-17H2,1-4H3,(H,27,30)/t19?,20-/m1/s1.
What are the key properties of N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide?
N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide has a molecular weight of 437.65 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide is sourced from PubChem (CID 67927926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).