N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide

C15H21N3O2S — CID 124780061

IUPACN-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide
SMILESO=C(N[C@@H]1CN(Cc2nccs2)[C@@H]2COC[C@@H]21)C1CCC1
InChIInChI=1S/C15H21N3O2S/c19-15(10-2-1-3-10)17-12-6-18(7-14-16-4-5-21-14)13-9-20-8-11(12)13/h4-5,10-13H,1-3,6-9H2,(H,17,19)/t11-,12-,13-/m1/s1
InChIKeyCSVSABNSQIDDGK-JHJVBQTASA-N
MW307.42 g/mol
LogP1.26
Rot. Bonds4

About N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide

N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide (PubChem CID 124780061) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide
PubChem CID124780061
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide
SMILESO=C(N[C@@H]1CN(Cc2nccs2)[C@@H]2COC[C@@H]21)C1CCC1
InChIInChI=1S/C15H21N3O2S/c19-15(10-2-1-3-10)17-12-6-18(7-14-16-4-5-21-14)13-9-20-8-11(12)13/h4-5,10-13H,1-3,6-9H2,(H,17,19)/t11-,12-,13-/m1/s1
InChIKeyCSVSABNSQIDDGK-JHJVBQTASA-N
XLogP1.26
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide (CID 124780061) is N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide is O=C(N[C@@H]1CN(Cc2nccs2)[C@@H]2COC[C@@H]21)C1CCC1.
What is the InChIKey of N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide?
The InChIKey is CSVSABNSQIDDGK-JHJVBQTASA-N. The full InChI is InChI=1S/C15H21N3O2S/c19-15(10-2-1-3-10)17-12-6-18(7-14-16-4-5-21-14)13-9-20-8-11(12)13/h4-5,10-13H,1-3,6-9H2,(H,17,19)/t11-,12-,13-/m1/s1.
What are the key properties of N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide?
N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide has a molecular weight of 307.42 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 124780061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).