(2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine

C16H20N4S — CID 95759659

IUPAC(2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine
SMILESCc1cnn([C@H](C)[C@@H](C)NCc2nc3ccccc3s2)c1
InChIInChI=1S/C16H20N4S/c1-11-8-18-20(10-11)13(3)12(2)17-9-16-19-14-6-4-5-7-15(14)21-16/h4-8,10,12-13,17H,9H2,1-3H3/t12-,13-/m1/s1
InChIKeyCKVKDJOPQLRVIX-CHWSQXEVSA-N
MW300.43 g/mol
LogP3.54
Rot. Bonds5

About (2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine

(2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine (PubChem CID 95759659) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is (2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine.

Molecular Properties

Compound Name(2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine
PubChem CID95759659
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name(2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine
SMILESCc1cnn([C@H](C)[C@@H](C)NCc2nc3ccccc3s2)c1
InChIInChI=1S/C16H20N4S/c1-11-8-18-20(10-11)13(3)12(2)17-9-16-19-14-6-4-5-7-15(14)21-16/h4-8,10,12-13,17H,9H2,1-3H3/t12-,13-/m1/s1
InChIKeyCKVKDJOPQLRVIX-CHWSQXEVSA-N
XLogP3.54
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
CID 95613985
N-(1,3-benzothiazol-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 79242623
(2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(2-phenylpyrimidin-5-yl)methyl]butan-2-amine
CID 95613953
N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine
CID 104632164
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95286279
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(thiophen-3-ylmethyl)butan-2-amine
CID 95291194
2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole
CID 122702435
methane;2-[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole;2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole;2-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole;2-[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole
CID 160855783
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 65192059
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine?
The IUPAC name of (2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine (CID 95759659) is (2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine.
What is the SMILES notation for (2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine?
The canonical SMILES for (2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine is Cc1cnn([C@H](C)[C@@H](C)NCc2nc3ccccc3s2)c1.
What is the InChIKey of (2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine?
The InChIKey is CKVKDJOPQLRVIX-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H20N4S/c1-11-8-18-20(10-11)13(3)12(2)17-9-16-19-14-6-4-5-7-15(14)21-16/h4-8,10,12-13,17H,9H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine?
(2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine has a molecular weight of 300.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine is sourced from PubChem (CID 95759659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).