4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid

C17H25ClN2O4S — CID 175171244

IUPAC4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid
SMILESCC(OC(=O)C1(Cc2csc(Cl)n2)CCN(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C17H25ClN2O4S/c1-11(16(2,3)4)24-13(21)17(9-12-10-25-14(18)19-12)5-7-20(8-6-17)15(22)23/h10-11H,5-9H2,1-4H3,(H,22,23)
InChIKeySINGUUYEEROHKS-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.08
Rot. Bonds4

About 4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid

4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid (PubChem CID 175171244) has the molecular formula C17H25ClN2O4S and a molecular weight of 388.92 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid
PubChem CID175171244
Molecular FormulaC17H25ClN2O4S
Molecular Weight388.92 g/mol
Exact Mass388.12
IUPAC Name4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid
SMILESCC(OC(=O)C1(Cc2csc(Cl)n2)CCN(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C17H25ClN2O4S/c1-11(16(2,3)4)24-13(21)17(9-12-10-25-14(18)19-12)5-7-20(8-6-17)15(22)23/h10-11H,5-9H2,1-4H3,(H,22,23)
InChIKeySINGUUYEEROHKS-UHFFFAOYSA-N
XLogP4.08
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid (CID 175171244) is 4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid is CC(OC(=O)C1(Cc2csc(Cl)n2)CCN(C(=O)O)CC1)C(C)(C)C.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid?
The InChIKey is SINGUUYEEROHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O4S/c1-11(16(2,3)4)24-13(21)17(9-12-10-25-14(18)19-12)5-7-20(8-6-17)15(22)23/h10-11H,5-9H2,1-4H3,(H,22,23).
What are the key properties of 4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid?
4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid has a molecular weight of 388.92 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 175171244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).