N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide

C28H34N4OS — CID 123801801

IUPACN-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1C=CC(=O)NC[C@H]1CCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C28H34N4OS/c1-21-7-2-3-8-22(21)13-14-27(33)29-19-23-9-6-10-24(23)20-31-15-17-32(18-16-31)28-25-11-4-5-12-26(25)34-30-28/h2-5,7-8,11-14,23-24H,6,9-10,15-20H2,1H3,(H,29,33)/t23-,24-/m1/s1
InChIKeyHURMGEJPHSJJOU-DNQXCXABSA-N
MW474.67 g/mol
LogP4.97
Rot. Bonds7

About N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide

N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide (PubChem CID 123801801) has the molecular formula C28H34N4OS and a molecular weight of 474.67 g/mol. Its IUPAC name is N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide
PubChem CID123801801
Molecular FormulaC28H34N4OS
Molecular Weight474.67 g/mol
Exact Mass474.25
IUPAC NameN-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1C=CC(=O)NC[C@H]1CCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C28H34N4OS/c1-21-7-2-3-8-22(21)13-14-27(33)29-19-23-9-6-10-24(23)20-31-15-17-32(18-16-31)28-25-11-4-5-12-26(25)34-30-28/h2-5,7-8,11-14,23-24H,6,9-10,15-20H2,1H3,(H,29,33)/t23-,24-/m1/s1
InChIKeyHURMGEJPHSJJOU-DNQXCXABSA-N
XLogP4.97
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 54.97
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]cyclopentyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 58098174
N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 123655482
(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-[[(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)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide
CID 58098063
(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
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-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-chlorophenyl)prop-2-enamide
CID 58098130
N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 58098004
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,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide
CID 58098203

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide?
The IUPAC name of N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide (CID 123801801) is N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide is Cc1ccccc1C=CC(=O)NC[C@H]1CCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide?
The InChIKey is HURMGEJPHSJJOU-DNQXCXABSA-N. The full InChI is InChI=1S/C28H34N4OS/c1-21-7-2-3-8-22(21)13-14-27(33)29-19-23-9-6-10-24(23)20-31-15-17-32(18-16-31)28-25-11-4-5-12-26(25)34-30-28/h2-5,7-8,11-14,23-24H,6,9-10,15-20H2,1H3,(H,29,33)/t23-,24-/m1/s1.
What are the key properties of N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide?
N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide has a molecular weight of 474.67 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 123801801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).