N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide

C29H35Cl2N5O2S — CID 21061304

IUPACN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide
SMILESO=C(CCCOc1ccc(-c2csc(N3CCNCC3)n2)cc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H35Cl2N5O2S/c30-25-8-3-21(18-26(25)31)19-35-13-9-23(10-14-35)33-28(37)2-1-17-38-24-6-4-22(5-7-24)27-20-39-29(34-27)36-15-11-32-12-16-36/h3-8,18,20,23,32H,1-2,9-17,19H2,(H,33,37)
InChIKeyOKSGCZRBQYLVKA-UHFFFAOYSA-N
MW588.61 g/mol
LogP5.47
Rot. Bonds10

About N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide (PubChem CID 21061304) has the molecular formula C29H35Cl2N5O2S and a molecular weight of 588.61 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide
PubChem CID21061304
Molecular FormulaC29H35Cl2N5O2S
Molecular Weight588.61 g/mol
Exact Mass587.19
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide
SMILESO=C(CCCOc1ccc(-c2csc(N3CCNCC3)n2)cc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H35Cl2N5O2S/c30-25-8-3-21(18-26(25)31)19-35-13-9-23(10-14-35)33-28(37)2-1-17-38-24-6-4-22(5-7-24)27-20-39-29(34-27)36-15-11-32-12-16-36/h3-8,18,20,23,32H,1-2,9-17,19H2,(H,33,37)
InChIKeyOKSGCZRBQYLVKA-UHFFFAOYSA-N
XLogP5.47
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide
CID 142182949
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide
CID 87354046
methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate
CID 142887971
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-phenoxybutanamide
CID 24504189
4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 67317999
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-(piperidin-4-ylamino)phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 21061280
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-methoxyacetamide
CID 86993237
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 21061292
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 46596758
lithium;4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutanoic acid;hydride
CID 173119954
2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
CID 21061257
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-pyrimidin-2-yloxyacetamide
CID 22396240

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide (CID 21061304) is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide is O=C(CCCOc1ccc(-c2csc(N3CCNCC3)n2)cc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide?
The InChIKey is OKSGCZRBQYLVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O2S/c30-25-8-3-21(18-26(25)31)19-35-13-9-23(10-14-35)33-28(37)2-1-17-38-24-6-4-22(5-7-24)27-20-39-29(34-27)36-15-11-32-12-16-36/h3-8,18,20,23,32H,1-2,9-17,19H2,(H,33,37).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide?
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide has a molecular weight of 588.61 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide is sourced from PubChem (CID 21061304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).