[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone

C24H29N3O3S — CID 112764805

IUPAC[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)ccc1OCC(C)C
InChIInChI=1S/C24H29N3O3S/c1-17(2)16-30-20-9-8-18(14-21(20)29-3)24(28)27-12-10-26(11-13-27)15-23-25-19-6-4-5-7-22(19)31-23/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyVVVJZUMKLWRSOP-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.30
Rot. Bonds7

About [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone (PubChem CID 112764805) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
PubChem CID112764805
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)ccc1OCC(C)C
InChIInChI=1S/C24H29N3O3S/c1-17(2)16-30-20-9-8-18(14-21(20)29-3)24(28)27-12-10-26(11-13-27)15-23-25-19-6-4-5-7-22(19)31-23/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyVVVJZUMKLWRSOP-UHFFFAOYSA-N
XLogP4.30
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 112791438
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225941
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone
CID 8797033
methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate
CID 171779815
[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea
CID 78777861
cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136534070
N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 99179828

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone (CID 112764805) is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone is COc1cc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)ccc1OCC(C)C.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
The InChIKey is VVVJZUMKLWRSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-17(2)16-30-20-9-8-18(14-21(20)29-3)24(28)27-12-10-26(11-13-27)15-23-25-19-6-4-5-7-22(19)31-23/h4-9,14,17H,10-13,15-16H2,1-3H3.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone has a molecular weight of 439.58 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 112764805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).