(3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

C18H25N5OS — CID 95871864

IUPAC(3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCN(Cc1ccc2nsnc2c1)C(=O)[C@H]1CC2(CCNCC2)CN1C
InChIInChI=1S/C18H25N5OS/c1-22(11-13-3-4-14-15(9-13)21-25-20-14)17(24)16-10-18(12-23(16)2)5-7-19-8-6-18/h3-4,9,16,19H,5-8,10-12H2,1-2H3/t16-/m1/s1
InChIKeyFPYFXSQKBMUWEJ-MRXNPFEDSA-N
MW359.50 g/mol
LogP1.72
Rot. Bonds3

About (3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

(3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 95871864) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is (3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID95871864
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name(3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCN(Cc1ccc2nsnc2c1)C(=O)[C@H]1CC2(CCNCC2)CN1C
InChIInChI=1S/C18H25N5OS/c1-22(11-13-3-4-14-15(9-13)21-25-20-14)17(24)16-10-18(12-23(16)2)5-7-19-8-6-18/h3-4,9,16,19H,5-8,10-12H2,1-2H3/t16-/m1/s1
InChIKeyFPYFXSQKBMUWEJ-MRXNPFEDSA-N
XLogP1.72
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56897862
N,2-dimethyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56896932
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
CID 154893810
(3R)-N,2-dimethyl-N-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95874258
N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
CID 154893367
N-[(4-chlorophenyl)methyl]-N-cyclopropyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56905288
N,2-dimethyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56881783
N-[(4-chlorophenyl)methyl]-N-cyclopropyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
CID 154894460
(3R)-N,2-dimethyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95880976
N,2-dimethyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56903821
(3S)-2-methyl-N-[(3-methylphenyl)methyl]-N-propan-2-yl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95862505
N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
CID 154895054

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide (CID 95871864) is (3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide is CN(Cc1ccc2nsnc2c1)C(=O)[C@H]1CC2(CCNCC2)CN1C.
What is the InChIKey of (3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is FPYFXSQKBMUWEJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-22(11-13-3-4-14-15(9-13)21-25-20-14)17(24)16-10-18(12-23(16)2)5-7-19-8-6-18/h3-4,9,16,19H,5-8,10-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide?
(3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 359.50 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 95871864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).