N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide

C30H32ClN5O2S — CID 71460363

IUPACN'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide
SMILESO=C(CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C30H32ClN5O2S/c31-21-13-11-20(12-14-21)26-19-39-30(35-26)36-28(38)16-15-27(37)32-17-5-6-18-33-29-22-7-1-3-9-24(22)34-25-10-4-2-8-23(25)29/h1,3,7,9,11-14,19H,2,4-6,8,10,15-18H2,(H,32,37)(H,33,34)(H,35,36,38)
InChIKeyVGQNFBMJENACNX-UHFFFAOYSA-N
MW562.14 g/mol
LogP6.62
Rot. Bonds11

About N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide

N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide (PubChem CID 71460363) has the molecular formula C30H32ClN5O2S and a molecular weight of 562.14 g/mol. Its IUPAC name is N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide.

Molecular Properties

Compound NameN'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide
PubChem CID71460363
Molecular FormulaC30H32ClN5O2S
Molecular Weight562.14 g/mol
Exact Mass561.20
IUPAC NameN'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide
SMILESO=C(CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C30H32ClN5O2S/c31-21-13-11-20(12-14-21)26-19-39-30(35-26)36-28(38)16-15-27(37)32-17-5-6-18-33-29-22-7-1-3-9-24(22)34-25-10-4-2-8-23(25)29/h1,3,7,9,11-14,19H,2,4-6,8,10,15-18H2,(H,32,37)(H,33,34)(H,35,36,38)
InChIKeyVGQNFBMJENACNX-UHFFFAOYSA-N
XLogP6.62
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.14
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide?
The IUPAC name of N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide (CID 71460363) is N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide.
What is the SMILES notation for N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide?
The canonical SMILES for N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide is O=C(CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1)NCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide?
The InChIKey is VGQNFBMJENACNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O2S/c31-21-13-11-20(12-14-21)26-19-39-30(35-26)36-28(38)16-15-27(37)32-17-5-6-18-33-29-22-7-1-3-9-24(22)34-25-10-4-2-8-23(25)29/h1,3,7,9,11-14,19H,2,4-6,8,10,15-18H2,(H,32,37)(H,33,34)(H,35,36,38).
What are the key properties of N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide?
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide has a molecular weight of 562.14 g/mol, XLogP of 6.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide is sourced from PubChem (CID 71460363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).