(2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

C15H25N5S — CID 97321988

IUPAC(2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESCc1nc(C(C)(C)C)sc1[C@@H](C)N[C@@H](C)Cn1cncn1
InChIInChI=1S/C15H25N5S/c1-10(7-20-9-16-8-17-20)18-11(2)13-12(3)19-14(21-13)15(4,5)6/h8-11,18H,7H2,1-6H3/t10-,11+/m0/s1
InChIKeyIXFBHKAVRNKNLE-WDEREUQCSA-N
MW307.47 g/mol
LogP3.08
Rot. Bonds5

About (2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

(2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (PubChem CID 97321988) has the molecular formula C15H25N5S and a molecular weight of 307.47 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
PubChem CID97321988
Molecular FormulaC15H25N5S
Molecular Weight307.47 g/mol
Exact Mass307.18
IUPAC Name(2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESCc1nc(C(C)(C)C)sc1[C@@H](C)N[C@@H](C)Cn1cncn1
InChIInChI=1S/C15H25N5S/c1-10(7-20-9-16-8-17-20)18-11(2)13-12(3)19-14(21-13)15(4,5)6/h8-11,18H,7H2,1-6H3/t10-,11+/m0/s1
InChIKeyIXFBHKAVRNKNLE-WDEREUQCSA-N
XLogP3.08
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The IUPAC name of (2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (CID 97321988) is (2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.
What is the SMILES notation for (2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The canonical SMILES for (2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is Cc1nc(C(C)(C)C)sc1[C@@H](C)N[C@@H](C)Cn1cncn1.
What is the InChIKey of (2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The InChIKey is IXFBHKAVRNKNLE-WDEREUQCSA-N. The full InChI is InChI=1S/C15H25N5S/c1-10(7-20-9-16-8-17-20)18-11(2)13-12(3)19-14(21-13)15(4,5)6/h8-11,18H,7H2,1-6H3/t10-,11+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
(2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine has a molecular weight of 307.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is sourced from PubChem (CID 97321988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).