N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

C29H24N4O2S4 — CID 18900869

About N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 18900869) has the molecular formula C29H24N4O2S4 and a molecular weight of 588.81 g/mol. Its IUPAC name is N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
• PubChem CID: 18900869
• Molecular Formula: C29H24N4O2S4
• Molecular Weight: 588.81 g/mol
• Exact Mass: 588.08
• IUPAC Name: N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
• SMILES: CC(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)C(=O)Nc1nc(-c2cccs2)cs1
• InChI: InChI=1S/C29H24N4O2S4/c1-18(27(34)32-28-31-21(17-37-28)24-14-7-15-36-24)38-20-9-6-8-19(16-20)30-29(35)33-22-10-2-4-12-25(22)39-26-13-5-3-11-23(26)33/h2-18,22,25H,1H3,(H,30,35)(H,31,32,34)
• InChIKey: UKAGJVIICPXEJE-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.81
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The IUPAC name of N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 18900869) is N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

What is the SMILES notation for N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The canonical SMILES for N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is CC(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)C(=O)Nc1nc(-c2cccs2)cs1.

What is the InChIKey of N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The InChIKey is UKAGJVIICPXEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2S4/c1-18(27(34)32-28-31-21(17-37-28)24-14-7-15-36-24)38-20-9-6-8-19(16-20)30-29(35)33-22-10-2-4-12-25(22)39-26-13-5-3-11-23(26)33/h2-18,22,25H,1H3,(H,30,35)(H,31,32,34).

What are the key properties of N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 588.81 g/mol, XLogP of 8.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 18900869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).