(1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

C14H22N4S — CID 99934440

IUPAC(1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
SMILESC[C@@H](c1nccs1)N(C)Cc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C14H22N4S/c1-10(13-15-6-7-19-13)18(5)9-11-8-12(17-16-11)14(2,3)4/h6-8,10H,9H2,1-5H3,(H,16,17)/t10-/m0/s1
InChIKeyIGRXONCQUYUPHS-JTQLQIEISA-N
MW278.43 g/mol
LogP3.36
Rot. Bonds4

About (1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

(1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine (PubChem CID 99934440) has the molecular formula C14H22N4S and a molecular weight of 278.43 g/mol. Its IUPAC name is (1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
PubChem CID99934440
Molecular FormulaC14H22N4S
Molecular Weight278.43 g/mol
Exact Mass278.16
IUPAC Name(1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
SMILESC[C@@H](c1nccs1)N(C)Cc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C14H22N4S/c1-10(13-15-6-7-19-13)18(5)9-11-8-12(17-16-11)14(2,3)4/h6-8,10H,9H2,1-5H3,(H,16,17)/t10-/m0/s1
InChIKeyIGRXONCQUYUPHS-JTQLQIEISA-N
XLogP3.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-N,N-dimethylpropanamide
CID 56714451
(1R)-N,N-dimethyl-1-(1,3-thiazol-2-yl)ethanamine
CID 86335348
2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetaldehyde
CID 87610344
N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
CID 77096662
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine
CID 46984356
3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid
CID 120586281
(1S)-N-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
CID 42287529
2-[2-chloro-6-methoxy-4-[[methyl-[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]phenoxy]acetic acid
CID 99948041
2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]-N-pyrazin-2-ylacetamide
CID 50959762
N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
CID 45223878
tert-butyl 2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 71633264
cis-(1S,2R)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]cyclohexan-1-ol
CID 77086189

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of (1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine (CID 99934440) is (1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for (1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine is C[C@@H](c1nccs1)N(C)Cc1cc(C(C)(C)C)n[nH]1.
What is the InChIKey of (1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is IGRXONCQUYUPHS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N4S/c1-10(13-15-6-7-19-13)18(5)9-11-8-12(17-16-11)14(2,3)4/h6-8,10H,9H2,1-5H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
(1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 278.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 99934440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).