2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid

C19H26F3N3O4S — CID 155853994

IUPAC2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3nccs3)C[C@@H]12)NCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c21-16(19-6-12-1-2-12)5-13-10-22-11-14-7-20(8-15(13)14)9-17-18-3-4-23-17;3-2(4,5)1(6)7/h3-4,12-15H,1-2,5-11H2,(H,19,21);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyJSILFXKMWUAYHU-QRWISWEOSA-N
MW449.50 g/mol
LogP2.39
Rot. Bonds6

About 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid

2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155853994) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155853994
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Name2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3nccs3)C[C@@H]12)NCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c21-16(19-6-12-1-2-12)5-13-10-22-11-14-7-20(8-15(13)14)9-17-18-3-4-23-17;3-2(4,5)1(6)7/h3-4,12-15H,1-2,5-11H2,(H,19,21);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyJSILFXKMWUAYHU-QRWISWEOSA-N
XLogP2.39
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid (CID 155853994) is 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid is O=C(C[C@@H]1COC[C@H]2CN(Cc3nccs3)C[C@@H]12)NCC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is JSILFXKMWUAYHU-QRWISWEOSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c21-16(19-6-12-1-2-12)5-13-10-22-11-14-7-20(8-15(13)14)9-17-18-3-4-23-17;3-2(4,5)1(6)7/h3-4,12-15H,1-2,5-11H2,(H,19,21);(H,6,7)/t13-,14-,15+;/m1./s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).