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

C17H21N5O3S — CID 98305442

IUPAC1-[[(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
SMILESCCCc1nnc(NC(=O)NCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)s1
InChIInChI=1S/C17H21N5O3S/c1-2-3-11-20-21-17(26-11)19-16(25)18-8-22-14(23)12-9-4-5-10(7-6-9)13(12)15(22)24/h4-5,9-10,12-13H,2-3,6-8H2,1H3,(H2,18,19,21,25)/t9-,10-,12-,13-/m0/s1
InChIKeyBQWBHOYEYOQRLO-UKJIMTQDSA-N
MW375.45 g/mol
LogP1.77
Rot. Bonds5

About 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

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 (PubChem CID 98305442) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID98305442
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name1-[[(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
SMILESCCCc1nnc(NC(=O)NCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)s1
InChIInChI=1S/C17H21N5O3S/c1-2-3-11-20-21-17(26-11)19-16(25)18-8-22-14(23)12-9-4-5-10(7-6-9)13(12)15(22)24/h4-5,9-10,12-13H,2-3,6-8H2,1H3,(H2,18,19,21,25)/t9-,10-,12-,13-/m0/s1
InChIKeyBQWBHOYEYOQRLO-UKJIMTQDSA-N
XLogP1.77
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.77
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-[[(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 with MolForge

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Related Compounds

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
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
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
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
(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-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 98143924
1-butyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 47199526
N-propyl-2-[4-[(5-propyl-1,3,4-thiadiazol-2-yl)carbamoylamino]piperidin-1-yl]acetamide
CID 86987716
1-(4-chlorophenyl)-3-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 98305408
1-(4-bromophenyl)-3-[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 129450179
1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 19259014
1-(1-phenylpiperidin-4-yl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 86830659

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nnc(NC(=O)NCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)s1.
What is the InChIKey of 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?
The InChIKey is BQWBHOYEYOQRLO-UKJIMTQDSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-2-3-11-20-21-17(26-11)19-16(25)18-8-22-14(23)12-9-4-5-10(7-6-9)13(12)15(22)24/h4-5,9-10,12-13H,2-3,6-8H2,1H3,(H2,18,19,21,25)/t9-,10-,12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 375.45 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98305442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).