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

C18H23N3S — CID 164642681

IUPAC(2S)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine
SMILESCCc1csc(CN[C@@H](C)CCc2c[nH]c3ccccc23)n1
InChIInChI=1S/C18H23N3S/c1-3-15-12-22-18(21-15)11-19-13(2)8-9-14-10-20-17-7-5-4-6-16(14)17/h4-7,10,12-13,19-20H,3,8-9,11H2,1-2H3/t13-/m0/s1
InChIKeyDXTFRKVXCALSHX-ZDUSSCGKSA-N
MW313.47 g/mol
LogP4.30
Rot. Bonds7

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

(2S)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine (PubChem CID 164642681) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is (2S)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine
PubChem CID164642681
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name(2S)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine
SMILESCCc1csc(CN[C@@H](C)CCc2c[nH]c3ccccc23)n1
InChIInChI=1S/C18H23N3S/c1-3-15-12-22-18(21-15)11-19-13(2)8-9-14-10-20-17-7-5-4-6-16(14)17/h4-7,10,12-13,19-20H,3,8-9,11H2,1-2H3/t13-/m0/s1
InChIKeyDXTFRKVXCALSHX-ZDUSSCGKSA-N
XLogP4.30
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(1H-indol-3-yl)butan-2-amine
CID 56711923
(2R)-N-(1H-indol-3-ylmethyl)butan-2-amine
CID 92864086
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine
CID 131941358
N-[(4-ethyl-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 62544830
(2R)-2-(1H-indol-3-ylmethylamino)propan-1-ol
CID 114985544
1-N-[2-(1H-indol-3-yl)ethyl]hexane-1,2-diamine
CID 83960679
2-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,3-thiazole
CID 174374982
N-hydroxy-4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]butanamide
CID 151111117
(2R)-6-(1H-indol-3-yl)-2-N-(isoquinolin-6-ylmethyl)hexane-2,4-diamine
CID 158689557
N-[2-(1H-indol-3-yl)ethyl]-3-methylbutan-2-amine
CID 43202427
2-[(1R)-1-[2-(1H-indol-3-yl)ethylamino]ethyl]aniline
CID 97181242
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine?
The IUPAC name of (2S)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine (CID 164642681) is (2S)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine.
What is the SMILES notation for (2S)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine?
The canonical SMILES for (2S)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine is CCc1csc(CN[C@@H](C)CCc2c[nH]c3ccccc23)n1.
What is the InChIKey of (2S)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine?
The InChIKey is DXTFRKVXCALSHX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3S/c1-3-15-12-22-18(21-15)11-19-13(2)8-9-14-10-20-17-7-5-4-6-16(14)17/h4-7,10,12-13,19-20H,3,8-9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine?
(2S)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine has a molecular weight of 313.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine is sourced from PubChem (CID 164642681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).