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

C30H34ClN5OS — CID 71458523

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propanamide
SMILESCCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C30H34ClN5OS/c1-2-36(19-16-28(37)35-30-34-27(20-38-30)21-12-14-22(31)15-13-21)18-7-17-32-29-23-8-3-5-10-25(23)33-26-11-6-4-9-24(26)29/h3,5,8,10,12-15,20H,2,4,6-7,9,11,16-19H2,1H3,(H,32,33)(H,34,35,37)
InChIKeyXFIYFWAYRZWUOS-UHFFFAOYSA-N
MW548.16 g/mol
LogP7.04
Rot. Bonds11

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

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propanamide (PubChem CID 71458523) has the molecular formula C30H34ClN5OS and a molecular weight of 548.16 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propanamide
PubChem CID71458523
Molecular FormulaC30H34ClN5OS
Molecular Weight548.16 g/mol
Exact Mass547.22
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propanamide
SMILESCCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C30H34ClN5OS/c1-2-36(19-16-28(37)35-30-34-27(20-38-30)21-12-14-22(31)15-13-21)18-7-17-32-29-23-8-3-5-10-25(23)33-26-11-6-4-9-24(26)29/h3,5,8,10,12-15,20H,2,4,6-7,9,11,16-19H2,1H3,(H,32,33)(H,34,35,37)
InChIKeyXFIYFWAYRZWUOS-UHFFFAOYSA-N
XLogP7.04
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.16
LogP ≤ 57.04
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-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propanamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propanamide (CID 71458523) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propanamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propanamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propanamide is CCN(CCCNc1c2c(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-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propanamide?
The InChIKey is XFIYFWAYRZWUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5OS/c1-2-36(19-16-28(37)35-30-34-27(20-38-30)21-12-14-22(31)15-13-21)18-7-17-32-29-23-8-3-5-10-25(23)33-26-11-6-4-9-24(26)29/h3,5,8,10,12-15,20H,2,4,6-7,9,11,16-19H2,1H3,(H,32,33)(H,34,35,37).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propanamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propanamide has a molecular weight of 548.16 g/mol, XLogP of 7.04, 11 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-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propanamide is sourced from PubChem (CID 71458523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).