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

C18H18ClFN6O3S2 — CID 135316794

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

(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135316794) has the molecular formula C18H18ClFN6O3S2 and a molecular weight of 484.97 g/mol. Its IUPAC name is (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methyl-1,2,4-triazol-3-yl)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-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135316794
• Molecular Formula: C18H18ClFN6O3S2
• Molecular Weight: 484.97 g/mol
• Exact Mass: 484.06
• IUPAC Name: (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• SMILES: CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cc(-c3ncn(C)n3)cs2)NS1(=O)=O
• InChI: InChI=1S/C18H18ClFN6O3S2/c1-25-9-21-17(23-25)10-5-16(30-8-10)14-7-15(26(2)31(28,29)24-14)18(27)22-11-3-4-13(20)12(19)6-11/h3-6,8-9,14-15,24H,7H2,1-2H3,(H,22,27)/t14-,15+/m1/s1
• InChIKey: BWLHPFCKHOIOTA-CABCVRRESA-N
• XLogP: 2.55
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.97
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methyl-1,2,4-triazol-3-yl)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-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 135316794) is (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methyl-1,2,4-triazol-3-yl)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-(1-methyl-1,2,4-triazol-3-yl)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-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cc(-c3ncn(C)n3)cs2)NS1(=O)=O.

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

The InChIKey is BWLHPFCKHOIOTA-CABCVRRESA-N. The full InChI is InChI=1S/C18H18ClFN6O3S2/c1-25-9-21-17(23-25)10-5-16(30-8-10)14-7-15(26(2)31(28,29)24-14)18(27)22-11-3-4-13(20)12(19)6-11/h3-6,8-9,14-15,24H,7H2,1-2H3,(H,22,27)/t14-,15+/m1/s1.

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

(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 484.97 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135316794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).