(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

C19H17ClFN5O3S2 — CID 135317914

About (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317914) has the molecular formula C19H17ClFN5O3S2 and a molecular weight of 481.96 g/mol. Its IUPAC name is (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-pyridin-3-yl-1,3-thiazol-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-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135317914
• Molecular Formula: C19H17ClFN5O3S2
• Molecular Weight: 481.96 g/mol
• Exact Mass: 481.04
• IUPAC Name: (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
• SMILES: CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2ncc(-c3cccnc3)s2)NS1(=O)=O
• InChI: InChI=1S/C19H17ClFN5O3S2/c1-26-16(18(27)24-12-4-5-14(21)13(20)7-12)8-15(25-31(26,28)29)19-23-10-17(30-19)11-3-2-6-22-9-11/h2-7,9-10,15-16,25H,8H2,1H3,(H,24,27)/t15-,16+/m0/s1
• InChIKey: IHSITXZWFXCAGR-JKSUJKDBSA-N
• XLogP: 3.22
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.96
LogP ≤ 5	3.22
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-pyridin-3-yl-1,3-thiazol-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-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 135317914) is (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-pyridin-3-yl-1,3-thiazol-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-pyridin-3-yl-1,3-thiazol-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-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2ncc(-c3cccnc3)s2)NS1(=O)=O.

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

The InChIKey is IHSITXZWFXCAGR-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H17ClFN5O3S2/c1-26-16(18(27)24-12-4-5-14(21)13(20)7-12)8-15(25-31(26,28)29)19-23-10-17(30-19)11-3-2-6-22-9-11/h2-7,9-10,15-16,25H,8H2,1H3,(H,24,27)/t15-,16+/m0/s1.

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

(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 481.96 g/mol, XLogP of 3.22, 4 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-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).