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

C16H28N2O2S — CID 112759486

IUPACN-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCCCC(CC)CNC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C16H28N2O2S/c1-4-6-7-12(5-2)10-17-15(20)13-11-21-16(3)9-8-14(19)18(13)16/h12-13H,4-11H2,1-3H3,(H,17,20)
InChIKeyBBUZCSPBFOQGJF-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.77
Rot. Bonds7

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

N-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 112759486) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is N-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID112759486
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC NameN-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCCCC(CC)CNC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C16H28N2O2S/c1-4-6-7-12(5-2)10-17-15(20)13-11-21-16(3)9-8-14(19)18(13)16/h12-13H,4-11H2,1-3H3,(H,17,20)
InChIKeyBBUZCSPBFOQGJF-UHFFFAOYSA-N
XLogP2.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-hydroxyethyl)pentyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 103773029
N-(2-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43392746
(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-(ethylamino)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 119505907
N-[(1-ethylcyclobutyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 71923036
N-methoxy-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 60716851
N-[(3-hydroxycyclobutyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 66005554
N-(2,2-difluoro-3-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 104858111
(3S,7aS)-N-cyclopentyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95249508
(3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 33119838
(3R,7aR)-7a-methyl-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 124733942
N-cyclohexyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42892801

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 112759486) is N-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CCCCC(CC)CNC(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of N-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is BBUZCSPBFOQGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-4-6-7-12(5-2)10-17-15(20)13-11-21-16(3)9-8-14(19)18(13)16/h12-13H,4-11H2,1-3H3,(H,17,20).
What are the key properties of N-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 312.48 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 112759486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).