N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

C32H25ClN4O2S2 — CID 19299386

About N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 19299386) has the molecular formula C32H25ClN4O2S2 and a molecular weight of 597.17 g/mol. Its IUPAC name is N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
• PubChem CID: 19299386
• Molecular Formula: C32H25ClN4O2S2
• Molecular Weight: 597.17 g/mol
• Exact Mass: 596.11
• IUPAC Name: N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cn1)C(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)c1ccccc1
• InChI: InChI=1S/C32H25ClN4O2S2/c33-22-17-18-29(34-20-22)36-31(38)30(21-9-2-1-3-10-21)40-24-12-8-11-23(19-24)35-32(39)37-25-13-4-6-15-27(25)41-28-16-7-5-14-26(28)37/h1-20,25,27,30H,(H,35,39)(H,34,36,38)
• InChIKey: CPBNWVRYHBXTLJ-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.17
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The IUPAC name of N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 19299386) is N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

What is the SMILES notation for N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The canonical SMILES for N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is O=C(Nc1ccc(Cl)cn1)C(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)c1ccccc1.

What is the InChIKey of N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The InChIKey is CPBNWVRYHBXTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN4O2S2/c33-22-17-18-29(34-20-22)36-31(38)30(21-9-2-1-3-10-21)40-24-12-8-11-23(19-24)35-32(39)37-25-13-4-6-15-27(25)41-28-16-7-5-14-26(28)37/h1-20,25,27,30H,(H,35,39)(H,34,36,38).

What are the key properties of N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 597.17 g/mol, XLogP of 8.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 19299386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).