(2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid

C32H27N3O4S — CID 139448524

IUPAC(2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C32H27N3O4S/c36-30(29(22-11-3-1-4-12-22)23-13-5-2-6-14-23)33-19-20-34(26(21-33)31(37)38)32(39)35-24-15-7-9-17-27(24)40-28-18-10-8-16-25(28)35/h1-18,26,29H,19-21H2,(H,37,38)/t26-/m0/s1
InChIKeyFPFZRFLHVDHURE-SANMLTNESA-N
MW549.65 g/mol
LogP5.84
Rot. Bonds4

About (2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid

(2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid (PubChem CID 139448524) has the molecular formula C32H27N3O4S and a molecular weight of 549.65 g/mol. Its IUPAC name is (2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid
PubChem CID139448524
Molecular FormulaC32H27N3O4S
Molecular Weight549.65 g/mol
Exact Mass549.17
IUPAC Name(2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C32H27N3O4S/c36-30(29(22-11-3-1-4-12-22)23-13-5-2-6-14-23)33-19-20-34(26(21-33)31(37)38)32(39)35-24-15-7-9-17-27(24)40-28-18-10-8-16-25(28)35/h1-18,26,29H,19-21H2,(H,37,38)/t26-/m0/s1
InChIKeyFPFZRFLHVDHURE-SANMLTNESA-N
XLogP5.84
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
CID 163976857
(2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid
CID 139448893
(2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
CID 163903853
(2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid;sulfane
CID 163630574
phenothiazin-10-yl-(4-phenylpiperazin-1-yl)methanone
CID 1313122
methyl 1-(phenothiazine-10-carbonyl)piperidine-2-carboxylate
CID 23521306
1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
(4-methylpiperidin-1-yl)-phenothiazin-10-ylmethanone
CID 714968
2,2-diphenyl-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2910235
1-(3-hydroxypiperidin-1-yl)-2,2-diphenylethanone
CID 110868603
1-[(3S)-3-methylpiperidin-1-yl]-2,2-diphenylethanone
CID 1292213
1-(4-ethylpiperazin-1-yl)-2,2-diphenylethanone
CID 2303179

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid (CID 139448524) is (2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid?
The InChIKey is FPFZRFLHVDHURE-SANMLTNESA-N. The full InChI is InChI=1S/C32H27N3O4S/c36-30(29(22-11-3-1-4-12-22)23-13-5-2-6-14-23)33-19-20-34(26(21-33)31(37)38)32(39)35-24-15-7-9-17-27(24)40-28-18-10-8-16-25(28)35/h1-18,26,29H,19-21H2,(H,37,38)/t26-/m0/s1.
What are the key properties of (2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid?
(2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid has a molecular weight of 549.65 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 139448524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).