N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide

C24H23N5O4S — CID 69050062

IUPACN-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide
SMILESNc1ccc(CC(NC(=O)c2ccc(-c3cnns3)cc2)C(=O)N2CCC3OCC(=O)C32)cc1
InChIInChI=1S/C24H23N5O4S/c25-17-7-1-14(2-8-17)11-18(24(32)29-10-9-20-22(29)19(30)13-33-20)27-23(31)16-5-3-15(4-6-16)21-12-26-28-34-21/h1-8,12,18,20,22H,9-11,13,25H2,(H,27,31)
InChIKeyPYZSYTGVVSVBCO-UHFFFAOYSA-N
MW477.55 g/mol
LogP1.70
Rot. Bonds6

About N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide

N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide (PubChem CID 69050062) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide
PubChem CID69050062
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC NameN-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide
SMILESNc1ccc(CC(NC(=O)c2ccc(-c3cnns3)cc2)C(=O)N2CCC3OCC(=O)C32)cc1
InChIInChI=1S/C24H23N5O4S/c25-17-7-1-14(2-8-17)11-18(24(32)29-10-9-20-22(29)19(30)13-33-20)27-23(31)16-5-3-15(4-6-16)21-12-26-28-34-21/h1-8,12,18,20,22H,9-11,13,25H2,(H,27,31)
InChIKeyPYZSYTGVVSVBCO-UHFFFAOYSA-N
XLogP1.70
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide
CID 69049366
N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-tert-butylbenzamide
CID 69374333
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 142154220
N-[3-(4-fluorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-6-phenylpyridine-3-carboxamide
CID 69051158
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-phenylbenzamide
CID 72563054
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide
CID 69049075
4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide
CID 69374920
N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide
CID 91506379
4-(dimethylamino)-N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-phenylpropan-2-yl]benzamide
CID 69048928
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide;methane;sulfane
CID 158790317
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-3-carboxamide;methane;sulfane
CID 161378843
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane
CID 158262492

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide?
The IUPAC name of N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide (CID 69050062) is N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide.
What is the SMILES notation for N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide?
The canonical SMILES for N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide is Nc1ccc(CC(NC(=O)c2ccc(-c3cnns3)cc2)C(=O)N2CCC3OCC(=O)C32)cc1.
What is the InChIKey of N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide?
The InChIKey is PYZSYTGVVSVBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c25-17-7-1-14(2-8-17)11-18(24(32)29-10-9-20-22(29)19(30)13-33-20)27-23(31)16-5-3-15(4-6-16)21-12-26-28-34-21/h1-8,12,18,20,22H,9-11,13,25H2,(H,27,31).
What are the key properties of N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide?
N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide has a molecular weight of 477.55 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide is sourced from PubChem (CID 69050062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).