(3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid

C18H24F3N3O4S — CID 155852688

IUPAC(3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@H]3[C@@H](C2)OC[C@H]3C(=O)NCC2CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c1-10-18-12(9-22-10)5-19-6-13-14(8-21-15(13)7-19)16(20)17-4-11-2-3-11;3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3,(H,17,20);(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyANDPXQRCIRINQK-RFMLDLTKSA-N
MW435.47 g/mol
LogP2.06
Rot. Bonds5

About (3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid

(3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155852688) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is (3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155852688
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name(3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@H]3[C@@H](C2)OC[C@H]3C(=O)NCC2CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c1-10-18-12(9-22-10)5-19-6-13-14(8-21-15(13)7-19)16(20)17-4-11-2-3-11;3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3,(H,17,20);(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyANDPXQRCIRINQK-RFMLDLTKSA-N
XLogP2.06
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,4R,7aS)-N-(2-methoxyethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021985
N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 127023435
2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155825597
(3aR,6aR)-N-(2-methoxyethyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155831613
2-[(3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155833170
N-[2-(dimethylamino)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155833359
4-(Methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155835484
3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155836745
2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155837019
2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155837747
2-[(2R,3aS,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155840045
N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155840684

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155852688) is (3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2C[C@H]3[C@@H](C2)OC[C@H]3C(=O)NCC2CC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ANDPXQRCIRINQK-RFMLDLTKSA-N. The full InChI is InChI=1S/C16H23N3O2S.C2HF3O2/c1-10-18-12(9-22-10)5-19-6-13-14(8-21-15(13)7-19)16(20)17-4-11-2-3-11;3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3,(H,17,20);(H,6,7)/t13-,14-,15-;/m1./s1.
What are the key properties of (3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 435.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).