(1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine

C13H20N4S — CID 164638202

IUPAC(1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
SMILESC[C@H](NCc1cnc(C(C)(C)C)s1)c1cn[nH]c1
InChIInChI=1S/C13H20N4S/c1-9(10-5-16-17-6-10)14-7-11-8-15-12(18-11)13(2,3)4/h5-6,8-9,14H,7H2,1-4H3,(H,16,17)/t9-/m0/s1
InChIKeyZRWQGNRXPYBDNL-VIFPVBQESA-N
MW264.40 g/mol
LogP3.01
Rot. Bonds4

About (1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine

(1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine (PubChem CID 164638202) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is (1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
PubChem CID164638202
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name(1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
SMILESC[C@H](NCc1cnc(C(C)(C)C)s1)c1cn[nH]c1
InChIInChI=1S/C13H20N4S/c1-9(10-5-16-17-6-10)14-7-11-8-15-12(18-11)13(2,3)4/h5-6,8-9,14H,7H2,1-4H3,(H,16,17)/t9-/m0/s1
InChIKeyZRWQGNRXPYBDNL-VIFPVBQESA-N
XLogP3.01
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The IUPAC name of (1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine (CID 164638202) is (1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The canonical SMILES for (1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine is C[C@H](NCc1cnc(C(C)(C)C)s1)c1cn[nH]c1.
What is the InChIKey of (1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The InChIKey is ZRWQGNRXPYBDNL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4S/c1-9(10-5-16-17-6-10)14-7-11-8-15-12(18-11)13(2,3)4/h5-6,8-9,14H,7H2,1-4H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
(1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine has a molecular weight of 264.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine is sourced from PubChem (CID 164638202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).