N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine

C21H28N4S — CID 86879760

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine
SMILESCC(C)c1nn(-c2ccccc2)cc1CNCc1csc(C(C)(C)C)n1
InChIInChI=1S/C21H28N4S/c1-15(2)19-16(13-25(24-19)18-9-7-6-8-10-18)11-22-12-17-14-26-20(23-17)21(3,4)5/h6-10,13-15,22H,11-12H2,1-5H3
InChIKeyWFEMMGNIBLLUOT-UHFFFAOYSA-N
MW368.55 g/mol
LogP5.04
Rot. Bonds6

About N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine (PubChem CID 86879760) has the molecular formula C21H28N4S and a molecular weight of 368.55 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine
PubChem CID86879760
Molecular FormulaC21H28N4S
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine
SMILESCC(C)c1nn(-c2ccccc2)cc1CNCc1csc(C(C)(C)C)n1
InChIInChI=1S/C21H28N4S/c1-15(2)19-16(13-25(24-19)18-9-7-6-8-10-18)11-22-12-17-14-26-20(23-17)21(3,4)5/h6-10,13-15,22H,11-12H2,1-5H3
InChIKeyWFEMMGNIBLLUOT-UHFFFAOYSA-N
XLogP5.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
3,3-dimethyl-4-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]butan-1-ol
CID 111470664
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 115629587
1-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]pentan-2-ol
CID 111118849
(1S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylethanamine
CID 114985501
1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 96535964
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-phenylmethanamine
CID 43757047
1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine
CID 115597102
N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]pyrazin-2-amine
CID 133380218
4-methoxy-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]pyrimidin-2-amine
CID 133380147
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
CID 120509449
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 115591923

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine (CID 86879760) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine is CC(C)c1nn(-c2ccccc2)cc1CNCc1csc(C(C)(C)C)n1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine?
The InChIKey is WFEMMGNIBLLUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4S/c1-15(2)19-16(13-25(24-19)18-9-7-6-8-10-18)11-22-12-17-14-26-20(23-17)21(3,4)5/h6-10,13-15,22H,11-12H2,1-5H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine has a molecular weight of 368.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine is sourced from PubChem (CID 86879760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).