(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide

C25H30N4OS — CID 55671455

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)/C=C/c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C25H30N4OS/c1-20-7-6-8-21(19-20)29-17-15-28(16-18-29)14-5-4-13-26-24(30)11-12-25-27-22-9-2-3-10-23(22)31-25/h2-3,6-12,19H,4-5,13-18H2,1H3,(H,26,30)/b12-11+
InChIKeyPLCMXFNBBSTBSQ-VAWYXSNFSA-N
MW434.61 g/mol
LogP4.34
Rot. Bonds8

About (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide (PubChem CID 55671455) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide
PubChem CID55671455
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)/C=C/c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C25H30N4OS/c1-20-7-6-8-21(19-20)29-17-15-28(16-18-29)14-5-4-13-26-24(30)11-12-25-27-22-9-2-3-10-23(22)31-25/h2-3,6-12,19H,4-5,13-18H2,1H3,(H,26,30)/b12-11+
InChIKeyPLCMXFNBBSTBSQ-VAWYXSNFSA-N
XLogP4.34
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 76858411
(E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide
CID 32521505
methane;N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]quinoline-2-carboxamide
CID 161383648
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide
CID 56789537
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-phenylbutanamide
CID 42959856
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide
CID 137242264
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799
2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide (CID 55671455) is (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide is Cc1cccc(N2CCN(CCCCNC(=O)/C=C/c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The InChIKey is PLCMXFNBBSTBSQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-20-7-6-8-21(19-20)29-17-15-28(16-18-29)14-5-4-13-26-24(30)11-12-25-27-22-9-2-3-10-23(22)31-25/h2-3,6-12,19H,4-5,13-18H2,1H3,(H,26,30)/b12-11+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide has a molecular weight of 434.61 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide is sourced from PubChem (CID 55671455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).