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

C16H25Cl2N5S — CID 128997510

IUPACN-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;dihydrochloride
SMILESCl.Cl.Cn1ncnc1CN(Cc1ccsc1)C1CC12CCNCC2
InChIInChI=1S/C16H23N5S.2ClH/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;2*1H
InChIKeyDQOCMZZQGATCCQ-UHFFFAOYSA-N
MW390.38 g/mol
LogP2.86
Rot. Bonds5

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

N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;dihydrochloride (PubChem CID 128997510) has the molecular formula C16H25Cl2N5S and a molecular weight of 390.38 g/mol. Its IUPAC name is N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;dihydrochloride
PubChem CID128997510
Molecular FormulaC16H25Cl2N5S
Molecular Weight390.38 g/mol
Exact Mass389.12
IUPAC NameN-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;dihydrochloride
SMILESCl.Cl.Cn1ncnc1CN(Cc1ccsc1)C1CC12CCNCC2
InChIInChI=1S/C16H23N5S.2ClH/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;2*1H
InChIKeyDQOCMZZQGATCCQ-UHFFFAOYSA-N
XLogP2.86
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129324301
N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 128997787
N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845091
(2R)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129335525
N-(thiolan-3-ylmethyl)-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 120845148
3-[[(2S)-6-azaspiro[2.5]octan-2-yl]-(thiophen-3-ylmethyl)amino]-N-methylpropane-1-sulfonamide
CID 129325122
N-[2-(2,2-difluoroethoxy)ethyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 120967049
5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 129008083
N-(6-azaspiro[2.5]octan-2-yl)-3-(1-methylpyrazol-4-yl)-N-(thiophen-3-ylmethyl)propanamide
CID 128993528
N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 129001221
N-[(2S)-6-azaspiro[2.5]octan-2-yl]-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyridazine-3-carboxamide
CID 99778402
(2S)-N-(1H-indazol-6-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 129465993

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;dihydrochloride?
The IUPAC name of N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;dihydrochloride (CID 128997510) is N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;dihydrochloride.
What is the SMILES notation for N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;dihydrochloride?
The canonical SMILES for N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;dihydrochloride is Cl.Cl.Cn1ncnc1CN(Cc1ccsc1)C1CC12CCNCC2.
What is the InChIKey of N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;dihydrochloride?
The InChIKey is DQOCMZZQGATCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S.2ClH/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;2*1H.
What are the key properties of N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;dihydrochloride?
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;dihydrochloride has a molecular weight of 390.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;dihydrochloride is sourced from PubChem (CID 128997510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).