4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine

C29H38Cl2N4OS — CID 67317999

IUPAC4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine
SMILESCCN(CC)c1nc(-c2ccc(OCCCCNC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2)cs1
InChIInChI=1S/C29H38Cl2N4OS/c1-3-35(4-2)29-33-28(21-37-29)23-8-10-25(11-9-23)36-18-6-5-15-32-24-13-16-34(17-14-24)20-22-7-12-26(30)27(31)19-22/h7-12,19,21,24,32H,3-6,13-18,20H2,1-2H3
InChIKeyIWQDJJBUHFQRDA-UHFFFAOYSA-N
MW561.62 g/mol
LogP7.38
Rot. Bonds13

About 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine

4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine (PubChem CID 67317999) has the molecular formula C29H38Cl2N4OS and a molecular weight of 561.62 g/mol. Its IUPAC name is 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine
PubChem CID67317999
Molecular FormulaC29H38Cl2N4OS
Molecular Weight561.62 g/mol
Exact Mass560.21
IUPAC Name4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine
SMILESCCN(CC)c1nc(-c2ccc(OCCCCNC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2)cs1
InChIInChI=1S/C29H38Cl2N4OS/c1-3-35(4-2)29-33-28(21-37-29)23-8-10-25(11-9-23)36-18-6-5-15-32-24-13-16-34(17-14-24)20-22-7-12-26(30)27(31)19-22/h7-12,19,21,24,32H,3-6,13-18,20H2,1-2H3
InChIKeyIWQDJJBUHFQRDA-UHFFFAOYSA-N
XLogP7.38
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 57.38
H-Bond Donors ≤ 51
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 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine (CID 67317999) is 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine is CCN(CC)c1nc(-c2ccc(OCCCCNC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2)cs1.
What is the InChIKey of 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine?
The InChIKey is IWQDJJBUHFQRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N4OS/c1-3-35(4-2)29-33-28(21-37-29)23-8-10-25(11-9-23)36-18-6-5-15-32-24-13-16-34(17-14-24)20-22-7-12-26(30)27(31)19-22/h7-12,19,21,24,32H,3-6,13-18,20H2,1-2H3.
What are the key properties of 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine?
4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine has a molecular weight of 561.62 g/mol, XLogP of 7.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 67317999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).