N-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

C20H27ClFN5O2S2 — CID 142420057

IUPACN-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCCN(CC)CCCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1=O
InChIInChI=1S/C20H27ClFN5O2S2/c1-3-26(4-2)9-5-10-27-18(13-17(25-31(27)29)20-23-8-11-30-20)19(28)24-14-6-7-16(22)15(21)12-14/h6-8,11-12,17-18,25H,3-5,9-10,13H2,1-2H3,(H,24,28)
InChIKeyLZAUGISFTRGICO-UHFFFAOYSA-N
MW488.05 g/mol
LogP3.59
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 142420057) has the molecular formula C20H27ClFN5O2S2 and a molecular weight of 488.05 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
PubChem CID142420057
Molecular FormulaC20H27ClFN5O2S2
Molecular Weight488.05 g/mol
Exact Mass487.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCCN(CC)CCCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1=O
InChIInChI=1S/C20H27ClFN5O2S2/c1-3-26(4-2)9-5-10-27-18(13-17(25-31(27)29)20-23-8-11-30-20)19(28)24-14-6-7-16(22)15(21)12-14/h6-8,11-12,17-18,25H,3-5,9-10,13H2,1-2H3,(H,24,28)
InChIKeyLZAUGISFTRGICO-UHFFFAOYSA-N
XLogP3.59
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 142420057) is N-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is CCN(CC)CCCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is LZAUGISFTRGICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN5O2S2/c1-3-26(4-2)9-5-10-27-18(13-17(25-31(27)29)20-23-8-11-30-20)19(28)24-14-6-7-16(22)15(21)12-14/h6-8,11-12,17-18,25H,3-5,9-10,13H2,1-2H3,(H,24,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 488.05 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 142420057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).