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

C24H27N5O3S — CID 98305577

IUPAC1-[(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
SMILESCC(C)c1nnc(NC(=O)N[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)s1
InChIInChI=1S/C24H27N5O3S/c1-13(2)20-27-28-24(33-20)26-23(32)25-17(12-14-6-4-3-5-7-14)29-21(30)18-15-8-9-16(11-10-15)19(18)22(29)31/h3-9,13,15-19H,10-12H2,1-2H3,(H2,25,26,28,32)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyCZSZFZGBIUCDNS-VMXHOPILSA-N
MW465.58 g/mol
LogP3.55
Rot. Bonds6

About 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

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 (PubChem CID 98305577) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID98305577
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name1-[(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
SMILESCC(C)c1nnc(NC(=O)N[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)s1
InChIInChI=1S/C24H27N5O3S/c1-13(2)20-27-28-24(33-20)26-23(32)25-17(12-14-6-4-3-5-7-14)29-21(30)18-15-8-9-16(11-10-15)19(18)22(29)31/h3-9,13,15-19H,10-12H2,1-2H3,(H2,25,26,28,32)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyCZSZFZGBIUCDNS-VMXHOPILSA-N
XLogP3.55
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,6-dimethylphenyl)-3-[(1S)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]urea
CID 98305587
1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(4-methylphenyl)urea
CID 53277091
(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
(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
1-(4-bromophenyl)-3-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]urea
CID 98305518
1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea
CID 53277098
1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea
CID 53277099
1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea
CID 129450389
1-[(1R)-1-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-naphthalen-1-ylurea
CID 98305527
1-[(1S)-1-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-naphthalen-1-ylurea
CID 98305526
1-[(1R)-1-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(9-oxofluoren-2-yl)urea
CID 98305552
1-[(1S)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 98305366

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nnc(NC(=O)N[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)s1.
What is the InChIKey of 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?
The InChIKey is CZSZFZGBIUCDNS-VMXHOPILSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-13(2)20-27-28-24(33-20)26-23(32)25-17(12-14-6-4-3-5-7-14)29-21(30)18-15-8-9-16(11-10-15)19(18)22(29)31/h3-9,13,15-19H,10-12H2,1-2H3,(H2,25,26,28,32)/t15-,16-,17-,18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 465.58 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98305577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).