N-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C18H22ClN3O3S — CID 16550979

IUPACN-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1cc(Cl)ccc1N1CCOCC1)CS2
InChIInChI=1S/C18H22ClN3O3S/c1-18-5-4-16(23)22(18)15(11-26-18)17(24)20-13-10-12(19)2-3-14(13)21-6-8-25-9-7-21/h2-3,10,15H,4-9,11H2,1H3,(H,20,24)
InChIKeyKNBTVKAUDPFGCT-UHFFFAOYSA-N
MW395.91 g/mol
LogP2.57
Rot. Bonds3

About N-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 16550979) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is N-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID16550979
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC NameN-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1cc(Cl)ccc1N1CCOCC1)CS2
InChIInChI=1S/C18H22ClN3O3S/c1-18-5-4-16(23)22(18)15(11-26-18)17(24)20-13-10-12(19)2-3-14(13)21-6-8-25-9-7-21/h2-3,10,15H,4-9,11H2,1H3,(H,20,24)
InChIKeyKNBTVKAUDPFGCT-UHFFFAOYSA-N
XLogP2.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 16550979) is N-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)Nc1cc(Cl)ccc1N1CCOCC1)CS2.
What is the InChIKey of N-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is KNBTVKAUDPFGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-18-5-4-16(23)22(18)15(11-26-18)17(24)20-13-10-12(19)2-3-14(13)21-6-8-25-9-7-21/h2-3,10,15H,4-9,11H2,1H3,(H,20,24).
What are the key properties of N-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 395.91 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 16550979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).