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

C19H19ClFN5OS2 — CID 142420163

IUPAC(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-3-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1SN[C@H](c2ccc(-c3ccn(C)n3)s2)C[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H19ClFN5OS2/c1-25-8-7-14(23-25)17-5-6-18(28-17)15-10-16(26(2)29-24-15)19(27)22-11-3-4-13(21)12(20)9-11/h3-9,15-16,24H,10H2,1-2H3,(H,22,27)/t15-,16+/m0/s1
InChIKeyKRNFTXMFDKDTDM-JKSUJKDBSA-N
MW451.98 g/mol
LogP4.48
Rot. Bonds4

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

(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-3-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 142420163) has the molecular formula C19H19ClFN5OS2 and a molecular weight of 451.98 g/mol. Its IUPAC name is (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-3-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-3-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
PubChem CID142420163
Molecular FormulaC19H19ClFN5OS2
Molecular Weight451.98 g/mol
Exact Mass451.07
IUPAC Name(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-3-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1SN[C@H](c2ccc(-c3ccn(C)n3)s2)C[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H19ClFN5OS2/c1-25-8-7-14(23-25)17-5-6-18(28-17)15-10-16(26(2)29-24-15)19(27)22-11-3-4-13(21)12(20)9-11/h3-9,15-16,24H,10H2,1-2H3,(H,22,27)/t15-,16+/m0/s1
InChIKeyKRNFTXMFDKDTDM-JKSUJKDBSA-N
XLogP4.48
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-3-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-3-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide (CID 142420163) is (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-3-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-5-[5-(1-methylpyrazol-3-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-3-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide is CN1SN[C@H](c2ccc(-c3ccn(C)n3)s2)C[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-3-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is KRNFTXMFDKDTDM-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H19ClFN5OS2/c1-25-8-7-14(23-25)17-5-6-18(28-17)15-10-16(26(2)29-24-15)19(27)22-11-3-4-13(21)12(20)9-11/h3-9,15-16,24H,10H2,1-2H3,(H,22,27)/t15-,16+/m0/s1.
What are the key properties of (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-3-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-3-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 451.98 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-3-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 142420163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).