(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C21H20ClFN4O3S2 — CID 146620410

About (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 146620410) has the molecular formula C21H20ClFN4O3S2 and a molecular weight of 495.00 g/mol. Its IUPAC name is (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 146620410
• Molecular Formula: C21H20ClFN4O3S2
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.06
• IUPAC Name: (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• SMILES: Cc1ccc(-c2csc([C@H]3C[C@@H](C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)c2)cn1
• InChI: InChI=1S/C21H20ClFN4O3S2/c1-12-3-4-13(10-24-12)14-7-20(31-11-14)18-9-19(27(2)32(29,30)26-18)21(28)25-15-5-6-17(23)16(22)8-15/h3-8,10-11,18-19,26H,9H2,1-2H3,(H,25,28)/t18-,19+/m1/s1
• InChIKey: DXXGPRGWFPQBAS-MOPGFXCFSA-N
• XLogP: 4.13
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 146620410) is (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

What is the SMILES notation for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The canonical SMILES for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is Cc1ccc(-c2csc([C@H]3C[C@@H](C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)c2)cn1.

What is the InChIKey of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The InChIKey is DXXGPRGWFPQBAS-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H20ClFN4O3S2/c1-12-3-4-13(10-24-12)14-7-20(31-11-14)18-9-19(27(2)32(29,30)26-18)21(28)25-15-5-6-17(23)16(22)8-15/h3-8,10-11,18-19,26H,9H2,1-2H3,(H,25,28)/t18-,19+/m1/s1.

What are the key properties of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 495.00 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 146620410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).