(2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine

C13H20N4S — CID 95206783

IUPAC(2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
SMILESCc1nc(CN[C@@H](C)CCn2ccnc2C)cs1
InChIInChI=1S/C13H20N4S/c1-10(4-6-17-7-5-14-11(17)2)15-8-13-9-18-12(3)16-13/h5,7,9-10,15H,4,6,8H2,1-3H3/t10-/m0/s1
InChIKeyKMVXMMZNQFQQIT-JTQLQIEISA-N
MW264.40 g/mol
LogP2.52
Rot. Bonds6

About (2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine

(2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine (PubChem CID 95206783) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is (2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
PubChem CID95206783
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name(2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
SMILESCc1nc(CN[C@@H](C)CCn2ccnc2C)cs1
InChIInChI=1S/C13H20N4S/c1-10(4-6-17-7-5-14-11(17)2)15-8-13-9-18-12(3)16-13/h5,7,9-10,15H,4,6,8H2,1-3H3/t10-/m0/s1
InChIKeyKMVXMMZNQFQQIT-JTQLQIEISA-N
XLogP2.52
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine?
The IUPAC name of (2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine (CID 95206783) is (2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for (2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for (2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine is Cc1nc(CN[C@@H](C)CCn2ccnc2C)cs1.
What is the InChIKey of (2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine?
The InChIKey is KMVXMMZNQFQQIT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4S/c1-10(4-6-17-7-5-14-11(17)2)15-8-13-9-18-12(3)16-13/h5,7,9-10,15H,4,6,8H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine?
(2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine has a molecular weight of 264.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 95206783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).