1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid

C28H32ClFN4O3S — CID 174647310

IUPAC1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid
SMILESCCCCN(C(=O)c1cccc(Cl)c1F)c1nnc(-c2ccc(CCN3CCC(C(=O)O)CC3)cc2C)s1
InChIInChI=1S/C28H32ClFN4O3S/c1-3-4-13-34(26(35)22-6-5-7-23(29)24(22)30)28-32-31-25(38-28)21-9-8-19(17-18(21)2)10-14-33-15-11-20(12-16-33)27(36)37/h5-9,17,20H,3-4,10-16H2,1-2H3,(H,36,37)
InChIKeyFWZUINAQTNVDMW-UHFFFAOYSA-N
MW559.11 g/mol
LogP6.09
Rot. Bonds10

About 1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid

1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid (PubChem CID 174647310) has the molecular formula C28H32ClFN4O3S and a molecular weight of 559.11 g/mol. Its IUPAC name is 1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid
PubChem CID174647310
Molecular FormulaC28H32ClFN4O3S
Molecular Weight559.11 g/mol
Exact Mass558.19
IUPAC Name1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid
SMILESCCCCN(C(=O)c1cccc(Cl)c1F)c1nnc(-c2ccc(CCN3CCC(C(=O)O)CC3)cc2C)s1
InChIInChI=1S/C28H32ClFN4O3S/c1-3-4-13-34(26(35)22-6-5-7-23(29)24(22)30)28-32-31-25(38-28)21-9-8-19(17-18(21)2)10-14-33-15-11-20(12-16-33)27(36)37/h5-9,17,20H,3-4,10-16H2,1-2H3,(H,36,37)
InChIKeyFWZUINAQTNVDMW-UHFFFAOYSA-N
XLogP6.09
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.11
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid (CID 174647310) is 1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid is CCCCN(C(=O)c1cccc(Cl)c1F)c1nnc(-c2ccc(CCN3CCC(C(=O)O)CC3)cc2C)s1.
What is the InChIKey of 1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid?
The InChIKey is FWZUINAQTNVDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O3S/c1-3-4-13-34(26(35)22-6-5-7-23(29)24(22)30)28-32-31-25(38-28)21-9-8-19(17-18(21)2)10-14-33-15-11-20(12-16-33)27(36)37/h5-9,17,20H,3-4,10-16H2,1-2H3,(H,36,37).
What are the key properties of 1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid?
1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 559.11 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174647310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).