1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid

C22H29ClN4O3S — CID 127028149

IUPAC1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2nnc(N3CCC(N4CCCC(C(=O)O)C4)CC3)s2)cc1Cl
InChIInChI=1S/C22H29ClN4O3S/c1-14(2)30-19-6-5-15(12-18(19)23)20-24-25-22(31-20)26-10-7-17(8-11-26)27-9-3-4-16(13-27)21(28)29/h5-6,12,14,16-17H,3-4,7-11,13H2,1-2H3,(H,28,29)
InChIKeyUGWHSEANSHAVLP-UHFFFAOYSA-N
MW465.02 g/mol
LogP4.41
Rot. Bonds6

About 1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid

1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 127028149) has the molecular formula C22H29ClN4O3S and a molecular weight of 465.02 g/mol. Its IUPAC name is 1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid
PubChem CID127028149
Molecular FormulaC22H29ClN4O3S
Molecular Weight465.02 g/mol
Exact Mass464.16
IUPAC Name1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2nnc(N3CCC(N4CCCC(C(=O)O)C4)CC3)s2)cc1Cl
InChIInChI=1S/C22H29ClN4O3S/c1-14(2)30-19-6-5-15(12-18(19)23)20-24-25-22(31-20)26-10-7-17(8-11-26)27-9-3-4-16(13-27)21(28)29/h5-6,12,14,16-17H,3-4,7-11,13H2,1-2H3,(H,28,29)
InChIKeyUGWHSEANSHAVLP-UHFFFAOYSA-N
XLogP4.41
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid (CID 127028149) is 1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid is CC(C)Oc1ccc(-c2nnc(N3CCC(N4CCCC(C(=O)O)C4)CC3)s2)cc1Cl.
What is the InChIKey of 1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is UGWHSEANSHAVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3S/c1-14(2)30-19-6-5-15(12-18(19)23)20-24-25-22(31-20)26-10-7-17(8-11-26)27-9-3-4-16(13-27)21(28)29/h5-6,12,14,16-17H,3-4,7-11,13H2,1-2H3,(H,28,29).
What are the key properties of 1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid?
1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 465.02 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 127028149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).