1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide

C20H21ClN3O2S+ — CID 8557064

IUPAC1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+](CC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H20ClN3O2S/c21-14-5-6-18-16(11-14)24(15-3-1-2-4-17(15)27-18)19(25)12-23-9-7-13(8-10-23)20(22)26/h1-6,11,13H,7-10,12H2,(H2,22,26)/p+1
InChIKeyLRRRDZPBRSPMID-UHFFFAOYSA-O
MW402.93 g/mol
LogP2.25
Rot. Bonds3

About 1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide

1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 8557064) has the molecular formula C20H21ClN3O2S+ and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide
PubChem CID8557064
Molecular FormulaC20H21ClN3O2S+
Molecular Weight402.93 g/mol
Exact Mass402.10
IUPAC Name1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+](CC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H20ClN3O2S/c21-14-5-6-18-16(11-14)24(15-3-1-2-4-17(15)27-18)19(25)12-23-9-7-13(8-10-23)20(22)26/h1-6,11,13H,7-10,12H2,(H2,22,26)/p+1
InChIKeyLRRRDZPBRSPMID-UHFFFAOYSA-O
XLogP2.25
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
CID 43834134
1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone
CID 6955810
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone
CID 1114043
1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride
CID 44658220
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone;hydrochloride
CID 2861917
1-(2-chlorophenothiazin-10-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 121238698
1-(2-chlorophenothiazin-10-yl)-2-(dimethylamino)ethanone
CID 709851
2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 5181005
2-morpholin-4-ium-4-yl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone chloride
CID 43834407
2-azido-1-(2-chlorophenothiazin-10-yl)ethanone
CID 86728072
1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ylpropan-1-one
CID 1304402

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 8557064) is 1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide is NC(=O)C1CC[NH+](CC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is LRRRDZPBRSPMID-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20ClN3O2S/c21-14-5-6-18-16(11-14)24(15-3-1-2-4-17(15)27-18)19(25)12-23-9-7-13(8-10-23)20(22)26/h1-6,11,13H,7-10,12H2,(H2,22,26)/p+1.
What are the key properties of 1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8557064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).