azane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid

C24H28N2O3S — CID 143789541

IUPACazane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid
SMILESN.O=C(O)c1ccc(C(CC2CCCC2)c2ccc(OCc3nccs3)cc2)cc1
InChIInChI=1S/C24H25NO3S.H3N/c26-24(27)20-7-5-18(6-8-20)22(15-17-3-1-2-4-17)19-9-11-21(12-10-19)28-16-23-25-13-14-29-23;/h5-14,17,22H,1-4,15-16H2,(H,26,27);1H3
InChIKeyTUWLDRZSRCDKQN-UHFFFAOYSA-N
MW424.57 g/mol
LogP6.29
Rot. Bonds8

About azane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid

azane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid (PubChem CID 143789541) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is azane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Nameazane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid
PubChem CID143789541
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Nameazane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid
SMILESN.O=C(O)c1ccc(C(CC2CCCC2)c2ccc(OCc3nccs3)cc2)cc1
InChIInChI=1S/C24H25NO3S.H3N/c26-24(27)20-7-5-18(6-8-20)22(15-17-3-1-2-4-17)19-9-11-21(12-10-19)28-16-23-25-13-14-29-23;/h5-14,17,22H,1-4,15-16H2,(H,26,27);1H3
InChIKeyTUWLDRZSRCDKQN-UHFFFAOYSA-N
XLogP6.29
TPSA94.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid?
The IUPAC name of azane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid (CID 143789541) is azane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid.
What is the SMILES notation for azane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid?
The canonical SMILES for azane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid is N.O=C(O)c1ccc(C(CC2CCCC2)c2ccc(OCc3nccs3)cc2)cc1.
What is the InChIKey of azane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid?
The InChIKey is TUWLDRZSRCDKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S.H3N/c26-24(27)20-7-5-18(6-8-20)22(15-17-3-1-2-4-17)19-9-11-21(12-10-19)28-16-23-25-13-14-29-23;/h5-14,17,22H,1-4,15-16H2,(H,26,27);1H3.
What are the key properties of azane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid?
azane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid has a molecular weight of 424.57 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 143789541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).