N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide

C25H33N3OS — CID 67927885

IUPACN-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
SMILESCC[C@@H](C)CNC(=O)c1ccc2c(c1)N(C(C)CN1CCCC1)c1ccccc1S2
InChIInChI=1S/C25H33N3OS/c1-4-18(2)16-26-25(29)20-11-12-24-22(15-20)28(19(3)17-27-13-7-8-14-27)21-9-5-6-10-23(21)30-24/h5-6,9-12,15,18-19H,4,7-8,13-14,16-17H2,1-3H3,(H,26,29)/t18-,19?/m1/s1
InChIKeyDKSVKXSFNRRRDA-MRTLOADZSA-N
MW423.63 g/mol
LogP5.55
Rot. Bonds7

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

N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide (PubChem CID 67927885) has the molecular formula C25H33N3OS and a molecular weight of 423.63 g/mol. Its IUPAC name is N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
PubChem CID67927885
Molecular FormulaC25H33N3OS
Molecular Weight423.63 g/mol
Exact Mass423.23
IUPAC NameN-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
SMILESCC[C@@H](C)CNC(=O)c1ccc2c(c1)N(C(C)CN1CCCC1)c1ccccc1S2
InChIInChI=1S/C25H33N3OS/c1-4-18(2)16-26-25(29)20-11-12-24-22(15-20)28(19(3)17-27-13-7-8-14-27)21-9-5-6-10-23(21)30-24/h5-6,9-12,15,18-19H,4,7-8,13-14,16-17H2,1-3H3,(H,26,29)/t18-,19?/m1/s1
InChIKeyDKSVKXSFNRRRDA-MRTLOADZSA-N
XLogP5.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.63
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylpropyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
CID 67927921
N-(2-methylpropyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride
CID 19822667
N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
CID 67927926
N-ethyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride
CID 19860965
N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride
CID 14536612
N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide
CID 67827211
but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
CID 67922628
10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide
CID 14536542
N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide
CID 14536616
ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride
CID 14502146
N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide
CID 88511529
N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride
CID 14536628

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide?
The IUPAC name of N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide (CID 67927885) is N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide.
What is the SMILES notation for N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide?
The canonical SMILES for N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide is CC[C@@H](C)CNC(=O)c1ccc2c(c1)N(C(C)CN1CCCC1)c1ccccc1S2.
What is the InChIKey of N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide?
The InChIKey is DKSVKXSFNRRRDA-MRTLOADZSA-N. The full InChI is InChI=1S/C25H33N3OS/c1-4-18(2)16-26-25(29)20-11-12-24-22(15-20)28(19(3)17-27-13-7-8-14-27)21-9-5-6-10-23(21)30-24/h5-6,9-12,15,18-19H,4,7-8,13-14,16-17H2,1-3H3,(H,26,29)/t18-,19?/m1/s1.
What are the key properties of N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide?
N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide has a molecular weight of 423.63 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide is sourced from PubChem (CID 67927885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).