1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H22N2O3S — CID 120513157

IUPAC1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)c1ncc(C(=O)N2C(C(=O)O)CC3CCCCC32)s1
InChIInChI=1S/C16H22N2O3S/c1-9(2)14-17-8-13(22-14)15(19)18-11-6-4-3-5-10(11)7-12(18)16(20)21/h8-12H,3-7H2,1-2H3,(H,20,21)
InChIKeyGYWYHPVHQYPNJK-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.12
Rot. Bonds3

About 1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 120513157) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID120513157
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)c1ncc(C(=O)N2C(C(=O)O)CC3CCCCC32)s1
InChIInChI=1S/C16H22N2O3S/c1-9(2)14-17-8-13(22-14)15(19)18-11-6-4-3-5-10(11)7-12(18)16(20)21/h8-12H,3-7H2,1-2H3,(H,20,21)
InChIKeyGYWYHPVHQYPNJK-UHFFFAOYSA-N
XLogP3.12
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(Trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041116
1-(4-Methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 18071429
1-(2,4-Dimethyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43092665
1-[(2-Methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471917
3-[1-(2-Propyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid
CID 75498124
3-[1-(2-Ethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid
CID 75517072
3-[(3R)-1-(2-propyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid
CID 97798835
3-[(3S)-1-(2-propyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid
CID 97798836
3-[(3R)-1-(2-ethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid
CID 97801246
3-[(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid
CID 97801247
1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 102559906
1-(2-Methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 103790123

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 120513157) is 1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(C)c1ncc(C(=O)N2C(C(=O)O)CC3CCCCC32)s1.
What is the InChIKey of 1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is GYWYHPVHQYPNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-9(2)14-17-8-13(22-14)15(19)18-11-6-4-3-5-10(11)7-12(18)16(20)21/h8-12H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 322.43 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 120513157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).