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

C27H23ClN4O2S2 — CID 19299332

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

N-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 19299332) has the molecular formula C27H23ClN4O2S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is N-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
• PubChem CID: 19299332
• Molecular Formula: C27H23ClN4O2S2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.10
• IUPAC Name: N-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
• SMILES: CC(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)C(=O)Nc1ccc(Cl)cn1
• InChI: InChI=1S/C27H23ClN4O2S2/c1-17(26(33)31-25-14-13-18(28)16-29-25)35-20-8-6-7-19(15-20)30-27(34)32-21-9-2-4-11-23(21)36-24-12-5-3-10-22(24)32/h2-17,21,23H,1H3,(H,30,34)(H,29,31,33)
• InChIKey: CMFVHIGRIKOGOI-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 19299332) is N-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

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

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

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

The InChIKey is CMFVHIGRIKOGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O2S2/c1-17(26(33)31-25-14-13-18(28)16-29-25)35-20-8-6-7-19(15-20)30-27(34)32-21-9-2-4-11-23(21)36-24-12-5-3-10-22(24)32/h2-17,21,23H,1H3,(H,30,34)(H,29,31,33).

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

N-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 535.09 g/mol, XLogP of 6.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 19299332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).