(E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide

C25H27ClN4OS — CID 58098130

IUPAC(E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1)NCC1CC1CN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C25H27ClN4OS/c26-21-5-3-4-18(14-21)8-9-24(31)27-16-19-15-20(19)17-29-10-12-30(13-11-29)25-22-6-1-2-7-23(22)32-28-25/h1-9,14,19-20H,10-13,15-17H2,(H,27,31)/b9-8+
InChIKeyYHKAQOWTAVQSPV-CMDGGOBGSA-N
MW467.04 g/mol
LogP4.54
Rot. Bonds7

About (E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide

(E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide (PubChem CID 58098130) has the molecular formula C25H27ClN4OS and a molecular weight of 467.04 g/mol. Its IUPAC name is (E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide
PubChem CID58098130
Molecular FormulaC25H27ClN4OS
Molecular Weight467.04 g/mol
Exact Mass466.16
IUPAC Name(E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1)NCC1CC1CN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C25H27ClN4OS/c26-21-5-3-4-18(14-21)8-9-24(31)27-16-19-15-20(19)17-29-10-12-30(13-11-29)25-22-6-1-2-7-23(22)32-28-25/h1-9,14,19-20H,10-13,15-17H2,(H,27,31)/b9-8+
InChIKeyYHKAQOWTAVQSPV-CMDGGOBGSA-N
XLogP4.54
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.04
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide
CID 58098063
3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide
CID 123615806
N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 123655482
N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 123650526
(E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 58098140
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide
CID 58098027
N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide
CID 123801801
(E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 58098174
N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 123497281
(E)-3-(2,3-dimethoxyphenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide
CID 58097948
(1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 169446962
2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione
CID 67444593

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide (CID 58098130) is (E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide is O=C(/C=C/c1cccc(Cl)c1)NCC1CC1CN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of (E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide?
The InChIKey is YHKAQOWTAVQSPV-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H27ClN4OS/c26-21-5-3-4-18(14-21)8-9-24(31)27-16-19-15-20(19)17-29-10-12-30(13-11-29)25-22-6-1-2-7-23(22)32-28-25/h1-9,14,19-20H,10-13,15-17H2,(H,27,31)/b9-8+.
What are the key properties of (E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide?
(E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide has a molecular weight of 467.04 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 58098130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).