1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one

C16H19N3OS — CID 646828

IUPAC1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
SMILESCCCC(=O)N1c2ccc(-c3csc(N)n3)cc2CC1C
InChIInChI=1S/C16H19N3OS/c1-3-4-15(20)19-10(2)7-12-8-11(5-6-14(12)19)13-9-21-16(17)18-13/h5-6,8-10H,3-4,7H2,1-2H3,(H2,17,18)
InChIKeyAEDOIDKXRHGTQB-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.47
Rot. Bonds3

About 1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one

1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one (PubChem CID 646828) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
PubChem CID646828
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
SMILESCCCC(=O)N1c2ccc(-c3csc(N)n3)cc2CC1C
InChIInChI=1S/C16H19N3OS/c1-3-4-15(20)19-10(2)7-12-8-11(5-6-14(12)19)13-9-21-16(17)18-13/h5-6,8-10H,3-4,7H2,1-2H3,(H2,17,18)
InChIKeyAEDOIDKXRHGTQB-UHFFFAOYSA-N
XLogP3.47
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one?
The IUPAC name of 1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one (CID 646828) is 1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one.
What is the SMILES notation for 1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one?
The canonical SMILES for 1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one is CCCC(=O)N1c2ccc(-c3csc(N)n3)cc2CC1C.
What is the InChIKey of 1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one?
The InChIKey is AEDOIDKXRHGTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-3-4-15(20)19-10(2)7-12-8-11(5-6-14(12)19)13-9-21-16(17)18-13/h5-6,8-10H,3-4,7H2,1-2H3,(H2,17,18).
What are the key properties of 1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one?
1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one has a molecular weight of 301.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one is sourced from PubChem (CID 646828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).