(3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C19H27F3N2O4S — CID 155826680

IUPAC(3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@@H]2CC[C@H]3[C@H](CCN3CC3CC3)O2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-12-18-14(11-22-12)9-20-10-15-4-5-16-17(21-15)6-7-19(16)8-13-2-3-13;3-2(4,5)1(6)7/h11,13,15-17H,2-10H2,1H3;(H,6,7)/t15-,16-,17-;/m0./s1
InChIKeyOJZJORFQISDXAJ-FRKSIBALSA-N
MW436.50 g/mol
LogP3.63
Rot. Bonds6

About (3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155826680) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155826680
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name(3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@@H]2CC[C@H]3[C@H](CCN3CC3CC3)O2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-12-18-14(11-22-12)9-20-10-15-4-5-16-17(21-15)6-7-19(16)8-13-2-3-13;3-2(4,5)1(6)7/h11,13,15-17H,2-10H2,1H3;(H,6,7)/t15-,16-,17-;/m0./s1
InChIKeyOJZJORFQISDXAJ-FRKSIBALSA-N
XLogP3.63
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone
CID 97460647
1-[(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
CID 97460648
1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
CID 97461245
1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
CID 97461247
(3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 98777486
(3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127022804
[(3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone
CID 129553815
(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155826630
[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid
CID 155828133
(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155831408
(3R,3aS,7aR)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155833635
(4aS,7R,7aR)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155837429

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155826680) is (3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is Cc1nc(COC[C@@H]2CC[C@H]3[C@H](CCN3CC3CC3)O2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is OJZJORFQISDXAJ-FRKSIBALSA-N. The full InChI is InChI=1S/C17H26N2O2S.C2HF3O2/c1-12-18-14(11-22-12)9-20-10-15-4-5-16-17(21-15)6-7-19(16)8-13-2-3-13;3-2(4,5)1(6)7/h11,13,15-17H,2-10H2,1H3;(H,6,7)/t15-,16-,17-;/m0./s1.
What are the key properties of (3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 436.50 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).