(3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide

C24H26N4O3S — CID 98305028

IUPAC(3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)c1nnc(NC(=O)C[C@@H](c2ccccc2)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)s1
InChIInChI=1S/C24H26N4O3S/c1-13(2)21-26-27-24(32-21)25-18(29)12-17(14-6-4-3-5-7-14)28-22(30)19-15-8-9-16(11-10-15)20(19)23(28)31/h3-9,13,15-17,19-20H,10-12H2,1-2H3,(H,25,27,29)/t15-,16-,17-,19-,20+/m0/s1
InChIKeyMATBZKOYGBEOKF-VDWQKOAOSA-N
MW450.56 g/mol
LogP3.93
Rot. Bonds6

About (3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide

(3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 98305028) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is (3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID98305028
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name(3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)c1nnc(NC(=O)C[C@@H](c2ccccc2)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)s1
InChIInChI=1S/C24H26N4O3S/c1-13(2)21-26-27-24(32-21)25-18(29)12-17(14-6-4-3-5-7-14)28-22(30)19-15-8-9-16(11-10-15)20(19)23(28)31/h3-9,13,15-17,19-20H,10-12H2,1-2H3,(H,25,27,29)/t15-,16-,17-,19-,20+/m0/s1
InChIKeyMATBZKOYGBEOKF-VDWQKOAOSA-N
XLogP3.93
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 129450244
3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775205
(3R)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 98305014
1-[(1S)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 98305577
(3R)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-pyridin-2-ylpropanamide
CID 98304977
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 50740512
(3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide
CID 98304893
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-methylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54774779
(3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide
CID 129450089
(3S)-N-benzyl-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide
CID 98304908
3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54774637
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54774679

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide (CID 98305028) is (3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide is CC(C)c1nnc(NC(=O)C[C@@H](c2ccccc2)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)s1.
What is the InChIKey of (3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is MATBZKOYGBEOKF-VDWQKOAOSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-13(2)21-26-27-24(32-21)25-18(29)12-17(14-6-4-3-5-7-14)28-22(30)19-15-8-9-16(11-10-15)20(19)23(28)31/h3-9,13,15-17,19-20H,10-12H2,1-2H3,(H,25,27,29)/t15-,16-,17-,19-,20+/m0/s1.
What are the key properties of (3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?
(3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 450.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 98305028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).