N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C17H22F3N3O4S — CID 127023888

IUPACN-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN(CC2CC2)[C@@H]2CCCO[C@@H]21)c1cscn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c19-15(12-8-21-9-16-12)17-11-7-18(6-10-3-4-10)13-2-1-5-20-14(11)13;3-2(4,5)1(6)7/h8-11,13-14H,1-7H2,(H,17,19);(H,6,7)/t11-,13-,14-;/m1./s1
InChIKeyQQHHZZVSMBZSRK-JUDVJHIWSA-N
MW421.44 g/mol
LogP2.15
Rot. Bonds4

About N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023888) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023888
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC NameN-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN(CC2CC2)[C@@H]2CCCO[C@@H]21)c1cscn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c19-15(12-8-21-9-16-12)17-11-7-18(6-10-3-4-10)13-2-1-5-20-14(11)13;3-2(4,5)1(6)7/h8-11,13-14H,1-7H2,(H,17,19);(H,6,7)/t11-,13-,14-;/m1./s1
InChIKeyQQHHZZVSMBZSRK-JUDVJHIWSA-N
XLogP2.15
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127023888) is N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H]1CN(CC2CC2)[C@@H]2CCCO[C@@H]21)c1cscn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QQHHZZVSMBZSRK-JUDVJHIWSA-N. The full InChI is InChI=1S/C15H21N3O2S.C2HF3O2/c19-15(12-8-21-9-16-12)17-11-7-18(6-10-3-4-10)13-2-1-5-20-14(11)13;3-2(4,5)1(6)7/h8-11,13-14H,1-7H2,(H,17,19);(H,6,7)/t11-,13-,14-;/m1./s1.
What are the key properties of N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 421.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).