N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C16H23N3S — CID 114956901

IUPACN-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCc1ccncc1CNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C16H23N3S/c1-13-5-8-17-9-14(13)10-18-15-19-11-16(12-20-15)6-3-2-4-7-16/h5,8-9H,2-4,6-7,10-12H2,1H3,(H,18,19)
InChIKeyZZFZTFBZSBKFPP-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.53
Rot. Bonds2

About N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 114956901) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID114956901
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCc1ccncc1CNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C16H23N3S/c1-13-5-8-17-9-14(13)10-18-15-19-11-16(12-20-15)6-3-2-4-7-16/h5,8-9H,2-4,6-7,10-12H2,1H3,(H,18,19)
InChIKeyZZFZTFBZSBKFPP-UHFFFAOYSA-N
XLogP3.53
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967585
N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 112671224
N-[(6-methoxy-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967871
N-[(4-methyl-3-pyridinyl)methyl]-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 114956895
N-[(3-chlorophenyl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361550
N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 107575996
N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967890
N-[(4-methyl-3-pyridinyl)methyl]pyridin-4-amine
CID 114956500
N-[(4-methyl-3-pyridinyl)methyl]-5-phenyl-4,5-dihydro-1,3-thiazol-2-amine
CID 114956902
N-[(4-methyl-3-pyridinyl)methyl]-5-propyl-4,5-dihydro-1,3-thiazol-2-amine
CID 114956905
4,6-dimethyl-N-[(4-methyl-3-pyridinyl)methyl]pyrimidin-2-amine
CID 114956711
3-[(4-methyl-3-pyridinyl)methylamino]cyclopent-2-en-1-one
CID 114956606

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 114956901) is N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is Cc1ccncc1CNC1=NCC2(CCCCC2)CS1.
What is the InChIKey of N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is ZZFZTFBZSBKFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-13-5-8-17-9-14(13)10-18-15-19-11-16(12-20-15)6-3-2-4-7-16/h5,8-9H,2-4,6-7,10-12H2,1H3,(H,18,19).
What are the key properties of N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 289.45 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 114956901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).