4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid

C25H21BrClN5O3S2 — CID 67487076

IUPAC4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nsc(Nc3ncc(Oc4ccc(Br)cc4)cc3Sc3ccccc3Cl)n2)CC1
InChIInChI=1S/C25H21BrClN5O3S2/c26-16-5-7-17(8-6-16)35-18-13-21(36-20-4-2-1-3-19(20)27)23(28-14-18)30-24-29-22(31-37-24)15-9-11-32(12-10-15)25(33)34/h1-8,13-15H,9-12H2,(H,33,34)(H,28,29,30,31)
InChIKeyHWSHQRJWBKWZLO-UHFFFAOYSA-N
MW618.97 g/mol
LogP7.89
Rot. Bonds7

About 4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid

4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid (PubChem CID 67487076) has the molecular formula C25H21BrClN5O3S2 and a molecular weight of 618.97 g/mol. Its IUPAC name is 4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid
PubChem CID67487076
Molecular FormulaC25H21BrClN5O3S2
Molecular Weight618.97 g/mol
Exact Mass617.00
IUPAC Name4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nsc(Nc3ncc(Oc4ccc(Br)cc4)cc3Sc3ccccc3Cl)n2)CC1
InChIInChI=1S/C25H21BrClN5O3S2/c26-16-5-7-17(8-6-16)35-18-13-21(36-20-4-2-1-3-19(20)27)23(28-14-18)30-24-29-22(31-37-24)15-9-11-32(12-10-15)25(33)34/h1-8,13-15H,9-12H2,(H,33,34)(H,28,29,30,31)
InChIKeyHWSHQRJWBKWZLO-UHFFFAOYSA-N
XLogP7.89
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.97
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid (CID 67487076) is 4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2nsc(Nc3ncc(Oc4ccc(Br)cc4)cc3Sc3ccccc3Cl)n2)CC1.
What is the InChIKey of 4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid?
The InChIKey is HWSHQRJWBKWZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClN5O3S2/c26-16-5-7-17(8-6-16)35-18-13-21(36-20-4-2-1-3-19(20)27)23(28-14-18)30-24-29-22(31-37-24)15-9-11-32(12-10-15)25(33)34/h1-8,13-15H,9-12H2,(H,33,34)(H,28,29,30,31).
What are the key properties of 4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid?
4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid has a molecular weight of 618.97 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67487076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).