but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide

C29H35N3O5S — CID 67922628

IUPACbut-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
SMILESCC(CN1CCCC1)N1c2ccccc2Sc2ccc(C(=O)NCC3CCC3)cc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C25H31N3OS.C4H4O4/c1-18(17-27-13-4-5-14-27)28-21-9-2-3-10-23(21)30-24-12-11-20(15-22(24)28)25(29)26-16-19-7-6-8-19;5-3(6)1-2-4(7)8/h2-3,9-12,15,18-19H,4-8,13-14,16-17H2,1H3,(H,26,29);1-2H,(H,5,6)(H,7,8)
InChIKeyRLXRDZGYIJFYCG-UHFFFAOYSA-N
MW537.68 g/mol
LogP5.02
Rot. Bonds8

About but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide

but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide (PubChem CID 67922628) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide.

Molecular Properties

Compound Namebut-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
PubChem CID67922628
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Namebut-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
SMILESCC(CN1CCCC1)N1c2ccccc2Sc2ccc(C(=O)NCC3CCC3)cc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C25H31N3OS.C4H4O4/c1-18(17-27-13-4-5-14-27)28-21-9-2-3-10-23(21)30-24-12-11-20(15-22(24)28)25(29)26-16-19-7-6-8-19;5-3(6)1-2-4(7)8/h2-3,9-12,15,18-19H,4-8,13-14,16-17H2,1H3,(H,26,29);1-2H,(H,5,6)(H,7,8)
InChIKeyRLXRDZGYIJFYCG-UHFFFAOYSA-N
XLogP5.02
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
CID 67927921
N-ethyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride
CID 19860965
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-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride
CID 14536612
N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
CID 67927885
N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide
CID 67827759
N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide
CID 67827211
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;hydrochloride
CID 19860968
ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride
CID 14502146

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide?
The IUPAC name of but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide (CID 67922628) is but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide.
What is the SMILES notation for but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide?
The canonical SMILES for but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide is CC(CN1CCCC1)N1c2ccccc2Sc2ccc(C(=O)NCC3CCC3)cc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide?
The InChIKey is RLXRDZGYIJFYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS.C4H4O4/c1-18(17-27-13-4-5-14-27)28-21-9-2-3-10-23(21)30-24-12-11-20(15-22(24)28)25(29)26-16-19-7-6-8-19;5-3(6)1-2-4(7)8/h2-3,9-12,15,18-19H,4-8,13-14,16-17H2,1H3,(H,26,29);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide?
but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide has a molecular weight of 537.68 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide is sourced from PubChem (CID 67922628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).