(2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine

C16H23N5S — CID 129324301

IUPAC(2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine
SMILESCn1ncnc1CN(Cc1ccsc1)[C@@H]1CC12CCNCC2
InChIInChI=1S/C16H23N5S/c1-20-15(18-12-19-20)10-21(9-13-2-7-22-11-13)14-8-16(14)3-5-17-6-4-16/h2,7,11-12,14,17H,3-6,8-10H2,1H3/t14-/m1/s1
InChIKeyLFSFVKNIWZJHFE-CQSZACIVSA-N
MW317.46 g/mol
LogP2.02
Rot. Bonds5

About (2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine

(2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine (PubChem CID 129324301) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is (2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine.

Molecular Properties

Compound Name(2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine
PubChem CID129324301
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name(2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine
SMILESCn1ncnc1CN(Cc1ccsc1)[C@@H]1CC12CCNCC2
InChIInChI=1S/C16H23N5S/c1-20-15(18-12-19-20)10-21(9-13-2-7-22-11-13)14-8-16(14)3-5-17-6-4-16/h2,7,11-12,14,17H,3-6,8-10H2,1H3/t14-/m1/s1
InChIKeyLFSFVKNIWZJHFE-CQSZACIVSA-N
XLogP2.02
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The IUPAC name of (2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine (CID 129324301) is (2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine.
What is the SMILES notation for (2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The canonical SMILES for (2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine is Cn1ncnc1CN(Cc1ccsc1)[C@@H]1CC12CCNCC2.
What is the InChIKey of (2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The InChIKey is LFSFVKNIWZJHFE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23N5S/c1-20-15(18-12-19-20)10-21(9-13-2-7-22-11-13)14-8-16(14)3-5-17-6-4-16/h2,7,11-12,14,17H,3-6,8-10H2,1H3/t14-/m1/s1.
What are the key properties of (2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
(2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine has a molecular weight of 317.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine is sourced from PubChem (CID 129324301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).