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

C21H23ClFN5O3S2 — CID 135317221

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

(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-propan-2-ylpyrazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317221) has the molecular formula C21H23ClFN5O3S2 and a molecular weight of 512.03 g/mol. Its IUPAC name is (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-propan-2-ylpyrazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-propan-2-ylpyrazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135317221
• Molecular Formula: C21H23ClFN5O3S2
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.09
• IUPAC Name: (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-propan-2-ylpyrazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
• SMILES: CC(C)n1cc(-c2ccc([C@@H]3C[C@H](C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)s2)cn1
• InChI: InChI=1S/C21H23ClFN5O3S2/c1-12(2)28-11-13(10-24-28)19-6-7-20(32-19)17-9-18(27(3)33(30,31)26-17)21(29)25-14-4-5-16(23)15(22)8-14/h4-8,10-12,17-18,26H,9H2,1-3H3,(H,25,29)/t17-,18+/m0/s1
• InChIKey: BKLABUHPCYLUBU-ZWKOTPCHSA-N
• XLogP: 4.20
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-propan-2-ylpyrazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide (CID 135317221) is (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-propan-2-ylpyrazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide.

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

The canonical SMILES for (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-propan-2-ylpyrazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide is CC(C)n1cc(-c2ccc([C@@H]3C[C@H](C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)s2)cn1.

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

The InChIKey is BKLABUHPCYLUBU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H23ClFN5O3S2/c1-12(2)28-11-13(10-24-28)19-6-7-20(32-19)17-9-18(27(3)33(30,31)26-17)21(29)25-14-4-5-16(23)15(22)8-14/h4-8,10-12,17-18,26H,9H2,1-3H3,(H,25,29)/t17-,18+/m0/s1.

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

(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-propan-2-ylpyrazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 512.03 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-propan-2-ylpyrazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).