(3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

C16H26N2O3S — CID 95378584

IUPAC(3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCCOC[C@@H]1CCCN(C(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)C1
InChIInChI=1S/C16H26N2O3S/c1-3-21-10-12-5-4-8-17(9-12)15(20)13-11-22-16(2)7-6-14(19)18(13)16/h12-13H,3-11H2,1-2H3/t12-,13-,16+/m1/s1
InChIKeyIDVADRIJIACUJH-IOASZLSFSA-N
MW326.46 g/mol
LogP1.72
Rot. Bonds4

About (3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

(3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 95378584) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is (3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name(3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID95378584
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name(3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCCOC[C@@H]1CCCN(C(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)C1
InChIInChI=1S/C16H26N2O3S/c1-3-21-10-12-5-4-8-17(9-12)15(20)13-11-22-16(2)7-6-14(19)18(13)16/h12-13H,3-11H2,1-2H3/t12-,13-,16+/m1/s1
InChIKeyIDVADRIJIACUJH-IOASZLSFSA-N
XLogP1.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 94335737
3-[3-(1-aminoethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride
CID 119593838
2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid
CID 64603370
5-[3-(ethoxymethyl)piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 110610314
3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 25163227
2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid
CID 129431614
(2R)-2-amino-1-[(3R)-3-(ethoxymethyl)piperidin-1-yl]propan-1-one
CID 129393445
(3S,7aS)-N-cyclopentyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95249508
(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94330442
[(1R,2S)-2-aminocyclopentyl]-[(3R)-3-(ethoxymethyl)piperidin-1-yl]methanone
CID 124683875
2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451861
(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152671

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of (3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 95378584) is (3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for (3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for (3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is CCOC[C@@H]1CCCN(C(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)C1.
What is the InChIKey of (3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is IDVADRIJIACUJH-IOASZLSFSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-3-21-10-12-5-4-8-17(9-12)15(20)13-11-22-16(2)7-6-14(19)18(13)16/h12-13H,3-11H2,1-2H3/t12-,13-,16+/m1/s1.
What are the key properties of (3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
(3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 326.46 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 95378584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).