(2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane

C31H28N4O4S2 — CID 163903853

IUPAC(2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
SMILESO=C(O)[C@@H]1CN(C(=O)N2c3ccccc3Sc3ccccc32)CCN1C(=O)N(c1ccccc1)c1ccccc1.S
InChIInChI=1S/C31H26N4O4S.H2S/c36-29(37)26-21-32(30(38)35-24-15-7-9-17-27(24)40-28-18-10-8-16-25(28)35)19-20-33(26)31(39)34(22-11-3-1-4-12-22)23-13-5-2-6-14-23;/h1-18,26H,19-21H2,(H,36,37);1H2/t26-;/m0./s1
InChIKeyQMEPPCIIJTWKHD-SNYZSRNZSA-N
MW584.72 g/mol
LogP6.55
Rot. Bonds3

About (2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane

(2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane (PubChem CID 163903853) has the molecular formula C31H28N4O4S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is (2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane.

Molecular Properties

Compound Name(2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
PubChem CID163903853
Molecular FormulaC31H28N4O4S2
Molecular Weight584.72 g/mol
Exact Mass584.16
IUPAC Name(2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
SMILESO=C(O)[C@@H]1CN(C(=O)N2c3ccccc3Sc3ccccc32)CCN1C(=O)N(c1ccccc1)c1ccccc1.S
InChIInChI=1S/C31H26N4O4S.H2S/c36-29(37)26-21-32(30(38)35-24-15-7-9-17-27(24)40-28-18-10-8-16-25(28)35)19-20-33(26)31(39)34(22-11-3-1-4-12-22)23-13-5-2-6-14-23;/h1-18,26H,19-21H2,(H,36,37);1H2/t26-;/m0./s1
InChIKeyQMEPPCIIJTWKHD-SNYZSRNZSA-N
XLogP6.55
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane?
The IUPAC name of (2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane (CID 163903853) is (2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane.
What is the SMILES notation for (2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane?
The canonical SMILES for (2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane is O=C(O)[C@@H]1CN(C(=O)N2c3ccccc3Sc3ccccc32)CCN1C(=O)N(c1ccccc1)c1ccccc1.S.
What is the InChIKey of (2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane?
The InChIKey is QMEPPCIIJTWKHD-SNYZSRNZSA-N. The full InChI is InChI=1S/C31H26N4O4S.H2S/c36-29(37)26-21-32(30(38)35-24-15-7-9-17-27(24)40-28-18-10-8-16-25(28)35)19-20-33(26)31(39)34(22-11-3-1-4-12-22)23-13-5-2-6-14-23;/h1-18,26H,19-21H2,(H,36,37);1H2/t26-;/m0./s1.
What are the key properties of (2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane?
(2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane has a molecular weight of 584.72 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane is sourced from PubChem (CID 163903853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).