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

C18H23N5O3S — CID 98305366

IUPAC1-[(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
SMILESCCCc1nnc(NC(=O)N[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)s1
InChIInChI=1S/C18H23N5O3S/c1-3-4-12-21-22-18(27-12)20-17(26)19-9(2)23-15(24)13-10-5-6-11(8-7-10)14(13)16(23)25/h5-6,9-11,13-14H,3-4,7-8H2,1-2H3,(H2,19,20,22,26)/t9-,10-,11-,13-,14-/m0/s1
InChIKeyLPRXGGVWXHLBMI-GRLWGSQLSA-N
MW389.48 g/mol
LogP2.16
Rot. Bonds5

About 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

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 (PubChem CID 98305366) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 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]ethyl]-3-(5-propyl-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]ethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID98305366
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name1-[(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
SMILESCCCc1nnc(NC(=O)N[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)s1
InChIInChI=1S/C18H23N5O3S/c1-3-4-12-21-22-18(27-12)20-17(26)19-9(2)23-15(24)13-10-5-6-11(8-7-10)14(13)16(23)25/h5-6,9-11,13-14H,3-4,7-8H2,1-2H3,(H2,19,20,22,26)/t9-,10-,11-,13-,14-/m0/s1
InChIKeyLPRXGGVWXHLBMI-GRLWGSQLSA-N
XLogP2.16
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.16
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'}

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Related Compounds

1-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 98305442
(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 124712035
1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 98125248
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100548965
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775032
(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 129450295
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
1-(4-bromophenyl)-3-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea
CID 98305304
1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea
CID 98230803
1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 66491077
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775286
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 43020436

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]ethyl]-3-(5-propyl-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]ethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (CID 98305366) is 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.
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]ethyl]-3-(5-propyl-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]ethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is CCCc1nnc(NC(=O)N[C@H](C)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]ethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is LPRXGGVWXHLBMI-GRLWGSQLSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-3-4-12-21-22-18(27-12)20-17(26)19-9(2)23-15(24)13-10-5-6-11(8-7-10)14(13)16(23)25/h5-6,9-11,13-14H,3-4,7-8H2,1-2H3,(H2,19,20,22,26)/t9-,10-,11-,13-,14-/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]ethyl]-3-(5-propyl-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]ethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 389.48 g/mol, XLogP of 2.16, 5 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]ethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 98305366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).