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

C13H22N2O4S — CID 103876724

IUPACN-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCOCC(O)CCNC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C13H22N2O4S/c1-13-5-3-11(17)15(13)10(8-20-13)12(18)14-6-4-9(16)7-19-2/h9-10,16H,3-8H2,1-2H3,(H,14,18)
InChIKeyYRYWKZONWRPDBE-UHFFFAOYSA-N
MW302.40 g/mol
LogP-0.05
Rot. Bonds6

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

N-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 103876724) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID103876724
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC NameN-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCOCC(O)CCNC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C13H22N2O4S/c1-13-5-3-11(17)15(13)10(8-20-13)12(18)14-6-4-9(16)7-19-2/h9-10,16H,3-8H2,1-2H3,(H,14,18)
InChIKeyYRYWKZONWRPDBE-UHFFFAOYSA-N
XLogP-0.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94330442
N-(2-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43392746
(3S,7aR)-N-(3-ethoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94812225
N-[2-(ethylamino)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 119505907
N-(6-hydroxyhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 103918889
N-(cyclobutylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 71896465
N-methoxy-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 60716851
N-[2-(4-methoxyphenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42999121
7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 103730658
4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid
CID 103153220
(3R,7aR)-7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 26865707
(3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94797370

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 103876724) is N-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is COCC(O)CCNC(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of N-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is YRYWKZONWRPDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-13-5-3-11(17)15(13)10(8-20-13)12(18)14-6-4-9(16)7-19-2/h9-10,16H,3-8H2,1-2H3,(H,14,18).
What are the key properties of N-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 302.40 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 103876724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).