tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C24H32ClN5O3S — CID 166030669

IUPACtert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2nnc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3)s2)cc1Cl
InChIInChI=1S/C24H32ClN5O3S/c1-23(2,3)33-22(32)29-11-8-24(9-12-29)10-13-30(15-24)21-27-26-19(34-21)16-6-7-17(18(25)14-16)20(31)28(4)5/h6-7,14H,8-13,15H2,1-5H3
InChIKeyREJBDDANJYGAAO-UHFFFAOYSA-N
MW506.07 g/mol
LogP4.79
Rot. Bonds3

About tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 166030669) has the molecular formula C24H32ClN5O3S and a molecular weight of 506.07 g/mol. Its IUPAC name is tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID166030669
Molecular FormulaC24H32ClN5O3S
Molecular Weight506.07 g/mol
Exact Mass505.19
IUPAC Nametert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2nnc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3)s2)cc1Cl
InChIInChI=1S/C24H32ClN5O3S/c1-23(2,3)33-22(32)29-11-8-24(9-12-29)10-13-30(15-24)21-27-26-19(34-21)16-6-7-17(18(25)14-16)20(31)28(4)5/h6-7,14H,8-13,15H2,1-5H3
InChIKeyREJBDDANJYGAAO-UHFFFAOYSA-N
XLogP4.79
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.07
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 166030669) is tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate is CN(C)C(=O)c1ccc(-c2nnc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3)s2)cc1Cl.
What is the InChIKey of tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is REJBDDANJYGAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O3S/c1-23(2,3)33-22(32)29-11-8-24(9-12-29)10-13-30(15-24)21-27-26-19(34-21)16-6-7-17(18(25)14-16)20(31)28(4)5/h6-7,14H,8-13,15H2,1-5H3.
What are the key properties of tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 506.07 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 166030669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).