N,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine

C14H22N6S — CID 164630782

IUPACN,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine
SMILESCN(C)Cc1cnc(CN2CCC[C@H](n3cncn3)C2)s1
InChIInChI=1S/C14H22N6S/c1-18(2)8-13-6-16-14(21-13)9-19-5-3-4-12(7-19)20-11-15-10-17-20/h6,10-12H,3-5,7-9H2,1-2H3/t12-/m0/s1
InChIKeyAKQKZQYXYAVFFO-LBPRGKRZSA-N
MW306.44 g/mol
LogP1.63
Rot. Bonds5

About N,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine

N,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine (PubChem CID 164630782) has the molecular formula C14H22N6S and a molecular weight of 306.44 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine
PubChem CID164630782
Molecular FormulaC14H22N6S
Molecular Weight306.44 g/mol
Exact Mass306.16
IUPAC NameN,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine
SMILESCN(C)Cc1cnc(CN2CCC[C@H](n3cncn3)C2)s1
InChIInChI=1S/C14H22N6S/c1-18(2)8-13-6-16-14(21-13)9-19-5-3-4-12(7-19)20-11-15-10-17-20/h6,10-12H,3-5,7-9H2,1-2H3/t12-/m0/s1
InChIKeyAKQKZQYXYAVFFO-LBPRGKRZSA-N
XLogP1.63
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine (CID 164630782) is N,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine is CN(C)Cc1cnc(CN2CCC[C@H](n3cncn3)C2)s1.
What is the InChIKey of N,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine?
The InChIKey is AKQKZQYXYAVFFO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N6S/c1-18(2)8-13-6-16-14(21-13)9-19-5-3-4-12(7-19)20-11-15-10-17-20/h6,10-12H,3-5,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of N,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine?
N,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine has a molecular weight of 306.44 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-[[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 164630782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).