N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide

C31H36ClN5OS — CID 71458524

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide
SMILESCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C31H36ClN5OS/c1-2-37(20-17-29(38)36-31-35-28(21-39-31)22-13-15-23(32)16-14-22)19-8-7-18-33-30-24-9-3-5-11-26(24)34-27-12-6-4-10-25(27)30/h3,5,9,11,13-16,21H,2,4,6-8,10,12,17-20H2,1H3,(H,33,34)(H,35,36,38)
InChIKeyAUOUXNQPFCJKKJ-UHFFFAOYSA-N
MW562.18 g/mol
LogP7.43
Rot. Bonds12

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide (PubChem CID 71458524) has the molecular formula C31H36ClN5OS and a molecular weight of 562.18 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide
PubChem CID71458524
Molecular FormulaC31H36ClN5OS
Molecular Weight562.18 g/mol
Exact Mass561.23
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide
SMILESCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C31H36ClN5OS/c1-2-37(20-17-29(38)36-31-35-28(21-39-31)22-13-15-23(32)16-14-22)19-8-7-18-33-30-24-9-3-5-11-26(24)34-27-12-6-4-10-25(27)30/h3,5,9,11,13-16,21H,2,4,6-8,10,12,17-20H2,1H3,(H,33,34)(H,35,36,38)
InChIKeyAUOUXNQPFCJKKJ-UHFFFAOYSA-N
XLogP7.43
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.18
LogP ≤ 57.43
H-Bond Donors ≤ 52
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]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide (CID 71458524) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide is CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide?
The InChIKey is AUOUXNQPFCJKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5OS/c1-2-37(20-17-29(38)36-31-35-28(21-39-31)22-13-15-23(32)16-14-22)19-8-7-18-33-30-24-9-3-5-11-26(24)34-27-12-6-4-10-25(27)30/h3,5,9,11,13-16,21H,2,4,6-8,10,12,17-20H2,1H3,(H,33,34)(H,35,36,38).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide has a molecular weight of 562.18 g/mol, XLogP of 7.43, 12 rotatable bonds, 2 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]-3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propanamide is sourced from PubChem (CID 71458524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).