[1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene

C37H48N4O4S — CID 66936415

IUPAC[1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene
SMILESCOc1ccc(CCNCCCCCCCCCN2CCC(OC(N)=O)CC2)c2sc(=O)[nH]c12.c1ccc(-c2cc3ccc2-3)cc1
InChIInChI=1S/C25H40N4O4S.C12H8/c1-32-21-10-9-19(23-22(21)28-25(31)34-23)11-15-27-14-7-5-3-2-4-6-8-16-29-17-12-20(13-18-29)33-24(26)30;1-2-4-9(5-3-1)12-8-10-6-7-11(10)12/h9-10,20,27H,2-8,11-18H2,1H3,(H2,26,30)(H,28,31);1-8H
InChIKeyPEDDACCQMLXFNS-UHFFFAOYSA-N
MW644.88 g/mol
LogP7.35
Rot. Bonds16

About [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene

[1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 66936415) has the molecular formula C37H48N4O4S and a molecular weight of 644.88 g/mol. Its IUPAC name is [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

Compound Name[1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene
PubChem CID66936415
Molecular FormulaC37H48N4O4S
Molecular Weight644.88 g/mol
Exact Mass644.34
IUPAC Name[1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene
SMILESCOc1ccc(CCNCCCCCCCCCN2CCC(OC(N)=O)CC2)c2sc(=O)[nH]c12.c1ccc(-c2cc3ccc2-3)cc1
InChIInChI=1S/C25H40N4O4S.C12H8/c1-32-21-10-9-19(23-22(21)28-25(31)34-23)11-15-27-14-7-5-3-2-4-6-8-16-29-17-12-20(13-18-29)33-24(26)30;1-2-4-9(5-3-1)12-8-10-6-7-11(10)12/h9-10,20,27H,2-8,11-18H2,1H3,(H2,26,30)(H,28,31);1-8H
InChIKeyPEDDACCQMLXFNS-UHFFFAOYSA-N
XLogP7.35
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.88
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene?
The IUPAC name of [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene (CID 66936415) is [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene.
What is the SMILES notation for [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene?
The canonical SMILES for [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene is COc1ccc(CCNCCCCCCCCCN2CCC(OC(N)=O)CC2)c2sc(=O)[nH]c12.c1ccc(-c2cc3ccc2-3)cc1.
What is the InChIKey of [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene?
The InChIKey is PEDDACCQMLXFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O4S.C12H8/c1-32-21-10-9-19(23-22(21)28-25(31)34-23)11-15-27-14-7-5-3-2-4-6-8-16-29-17-12-20(13-18-29)33-24(26)30;1-2-4-9(5-3-1)12-8-10-6-7-11(10)12/h9-10,20,27H,2-8,11-18H2,1H3,(H2,26,30)(H,28,31);1-8H.
What are the key properties of [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene?
[1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 644.88 g/mol, XLogP of 7.35, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] carbamate;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 66936415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).