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

C17H20ClFN4O4S2 — CID 135317589

IUPAC(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCOCCCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2nccs2)NS1(=O)=O
InChIInChI=1S/C17H20ClFN4O4S2/c1-27-7-2-6-23-15(16(24)21-11-3-4-13(19)12(18)9-11)10-14(22-29(23,25)26)17-20-5-8-28-17/h3-5,8-9,14-15,22H,2,6-7,10H2,1H3,(H,21,24)/t14-,15+/m1/s1
InChIKeyYRBBLYHPMYXVFC-CABCVRRESA-N
MW462.96 g/mol
LogP2.56
Rot. Bonds7

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

(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317589) has the molecular formula C17H20ClFN4O4S2 and a molecular weight of 462.96 g/mol. Its IUPAC name is (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
PubChem CID135317589
Molecular FormulaC17H20ClFN4O4S2
Molecular Weight462.96 g/mol
Exact Mass462.06
IUPAC Name(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCOCCCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2nccs2)NS1(=O)=O
InChIInChI=1S/C17H20ClFN4O4S2/c1-27-7-2-6-23-15(16(24)21-11-3-4-13(19)12(18)9-11)10-14(22-29(23,25)26)17-20-5-8-28-17/h3-5,8-9,14-15,22H,2,6-7,10H2,1H3,(H,21,24)/t14-,15+/m1/s1
InChIKeyYRBBLYHPMYXVFC-CABCVRRESA-N
XLogP2.56
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-(3-hydroxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317452
N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317623
N-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 142420079
(3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135316330
N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317925
N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 158834665
N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135316351
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 135317152
(3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317056
N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane
CID 159077158
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317606
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135318357

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 135317589) is (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is COCCCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2nccs2)NS1(=O)=O.
What is the InChIKey of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is YRBBLYHPMYXVFC-CABCVRRESA-N. The full InChI is InChI=1S/C17H20ClFN4O4S2/c1-27-7-2-6-23-15(16(24)21-11-3-4-13(19)12(18)9-11)10-14(22-29(23,25)26)17-20-5-8-28-17/h3-5,8-9,14-15,22H,2,6-7,10H2,1H3,(H,21,24)/t14-,15+/m1/s1.
What are the key properties of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 462.96 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).