(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

C28H31N5O5S — CID 58098174

IUPAC(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
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NC[C@H]1CCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C28H31N5O5S/c34-27(9-8-19-14-24-25(38-18-37-24)15-23(19)33(35)36)29-16-20-4-3-5-21(20)17-31-10-12-32(13-11-31)28-22-6-1-2-7-26(22)39-30-28/h1-2,6-9,14-15,20-21H,3-5,10-13,16-18H2,(H,29,34)/b9-8+/t20-,21-/m1/s1
InChIKeyUOPMVPFIEPXXGY-OBDVNYBASA-N
MW549.65 g/mol
LogP4.30
Rot. Bonds8

About (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

(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 (PubChem CID 58098174) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58098174
Molecular FormulaC28H31N5O5S
Molecular Weight549.65 g/mol
Exact Mass549.20
IUPAC Name(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
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NC[C@H]1CCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C28H31N5O5S/c34-27(9-8-19-14-24-25(38-18-37-24)15-23(19)33(35)36)29-16-20-4-3-5-21(20)17-31-10-12-32(13-11-31)28-22-6-1-2-7-26(22)39-30-28/h1-2,6-9,14-15,20-21H,3-5,10-13,16-18H2,(H,29,34)/b9-8+/t20-,21-/m1/s1
InChIKeyUOPMVPFIEPXXGY-OBDVNYBASA-N
XLogP4.30
TPSA110.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NC[C@H]1CCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of (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?
The InChIKey is UOPMVPFIEPXXGY-OBDVNYBASA-N. The full InChI is InChI=1S/C28H31N5O5S/c34-27(9-8-19-14-24-25(38-18-37-24)15-23(19)33(35)36)29-16-20-4-3-5-21(20)17-31-10-12-32(13-11-31)28-22-6-1-2-7-26(22)39-30-28/h1-2,6-9,14-15,20-21H,3-5,10-13,16-18H2,(H,29,34)/b9-8+/t20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 549.65 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58098174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).