4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide

C22H24ClN5O4S — CID 140695410

IUPAC4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide
SMILESNC(=O)c1nc([C@@H](C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)C2CCCCC2)c(-c2cnccn2)s1
InChIInChI=1S/C22H24ClN5O4S/c23-12-9-28(17-14(29)10-32-18(12)17)22(31)15(11-4-2-1-3-5-11)16-19(13-8-25-6-7-26-13)33-21(27-16)20(24)30/h6-8,11-12,15,17-18H,1-5,9-10H2,(H2,24,30)/t12-,15-,17+,18+/m0/s1
InChIKeyLKYBPZIHBYYVFY-PWUKJLEFSA-N
MW489.99 g/mol
LogP2.15
Rot. Bonds5

About 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide

4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide (PubChem CID 140695410) has the molecular formula C22H24ClN5O4S and a molecular weight of 489.99 g/mol. Its IUPAC name is 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide
PubChem CID140695410
Molecular FormulaC22H24ClN5O4S
Molecular Weight489.99 g/mol
Exact Mass489.12
IUPAC Name4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide
SMILESNC(=O)c1nc([C@@H](C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)C2CCCCC2)c(-c2cnccn2)s1
InChIInChI=1S/C22H24ClN5O4S/c23-12-9-28(17-14(29)10-32-18(12)17)22(31)15(11-4-2-1-3-5-11)16-19(13-8-25-6-7-26-13)33-21(27-16)20(24)30/h6-8,11-12,15,17-18H,1-5,9-10H2,(H2,24,30)/t12-,15-,17+,18+/m0/s1
InChIKeyLKYBPZIHBYYVFY-PWUKJLEFSA-N
XLogP2.15
TPSA128.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide (CID 140695410) is 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide is NC(=O)c1nc([C@@H](C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)C2CCCCC2)c(-c2cnccn2)s1.
What is the InChIKey of 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide?
The InChIKey is LKYBPZIHBYYVFY-PWUKJLEFSA-N. The full InChI is InChI=1S/C22H24ClN5O4S/c23-12-9-28(17-14(29)10-32-18(12)17)22(31)15(11-4-2-1-3-5-11)16-19(13-8-25-6-7-26-13)33-21(27-16)20(24)30/h6-8,11-12,15,17-18H,1-5,9-10H2,(H2,24,30)/t12-,15-,17+,18+/m0/s1.
What are the key properties of 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide?
4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide has a molecular weight of 489.99 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-yl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 140695410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).