2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide

C26H29ClN4O4S — CID 140567070

IUPAC2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide
SMILESNC(=O)c1cccc(C2=CSC3=NCCN23)c1[C@@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1
InChIInChI=1S/C26H29ClN4O4S/c27-17-11-31(22-19(32)12-35-23(17)22)25(34)20(14-5-2-1-3-6-14)21-15(7-4-8-16(21)24(28)33)18-13-36-26-29-9-10-30(18)26/h4,7-8,13-14,17,20,22-23H,1-3,5-6,9-12H2,(H2,28,33)/t17-,20-,22+,23+/m0/s1
InChIKeyCSYLJZXVJOKDIG-CZEIZJIKSA-N
MW529.06 g/mol
LogP2.95
Rot. Bonds5

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

2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide (PubChem CID 140567070) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide.

Molecular Properties

Compound Name2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide
PubChem CID140567070
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC Name2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide
SMILESNC(=O)c1cccc(C2=CSC3=NCCN23)c1[C@@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1
InChIInChI=1S/C26H29ClN4O4S/c27-17-11-31(22-19(32)12-35-23(17)22)25(34)20(14-5-2-1-3-6-14)21-15(7-4-8-16(21)24(28)33)18-13-36-26-29-9-10-30(18)26/h4,7-8,13-14,17,20,22-23H,1-3,5-6,9-12H2,(H2,28,33)/t17-,20-,22+,23+/m0/s1
InChIKeyCSYLJZXVJOKDIG-CZEIZJIKSA-N
XLogP2.95
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide?
The IUPAC name of 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide (CID 140567070) is 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide.
What is the SMILES notation for 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide?
The canonical SMILES for 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide is NC(=O)c1cccc(C2=CSC3=NCCN23)c1[C@@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1.
What is the InChIKey of 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide?
The InChIKey is CSYLJZXVJOKDIG-CZEIZJIKSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c27-17-11-31(22-19(32)12-35-23(17)22)25(34)20(14-5-2-1-3-6-14)21-15(7-4-8-16(21)24(28)33)18-13-36-26-29-9-10-30(18)26/h4,7-8,13-14,17,20,22-23H,1-3,5-6,9-12H2,(H2,28,33)/t17-,20-,22+,23+/m0/s1.
What are the key properties of 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide?
2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide has a molecular weight of 529.06 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)benzamide is sourced from PubChem (CID 140567070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).