2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate

C29H35N3O5S — CID 143698445

IUPAC2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate
SMILESC=CC(=O)C1(NCCN(Cc2ccccc2)C(=O)OCCc2ccc(O)c3[nH]c(=O)sc23)CCCCCC1
InChIInChI=1S/C29H35N3O5S/c1-2-24(34)29(15-8-3-4-9-16-29)30-17-18-32(20-21-10-6-5-7-11-21)28(36)37-19-14-22-12-13-23(33)25-26(22)38-27(35)31-25/h2,5-7,10-13,30,33H,1,3-4,8-9,14-20H2,(H,31,35)
InChIKeyBXDXLWJQZQZKBJ-UHFFFAOYSA-N
MW537.68 g/mol
LogP4.91
Rot. Bonds11

About 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate

2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate (PubChem CID 143698445) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate.

Molecular Properties

Compound Name2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate
PubChem CID143698445
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Name2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate
SMILESC=CC(=O)C1(NCCN(Cc2ccccc2)C(=O)OCCc2ccc(O)c3[nH]c(=O)sc23)CCCCCC1
InChIInChI=1S/C29H35N3O5S/c1-2-24(34)29(15-8-3-4-9-16-29)30-17-18-32(20-21-10-6-5-7-11-21)28(36)37-19-14-22-12-13-23(33)25-26(22)38-27(35)31-25/h2,5-7,10-13,30,33H,1,3-4,8-9,14-20H2,(H,31,35)
InChIKeyBXDXLWJQZQZKBJ-UHFFFAOYSA-N
XLogP4.91
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide
CID 19082200
N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide
CID 56673241
N-[2-(diethylamino)ethyl]-3-[2-(3-fluorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 16035175
n-[2-(Diethylamino)ethyl]-n-(2-{[2-(4-hydroxy-2-oxo-2,3-dihydro-1,3-benzothiazol-7-yl)ethyl]amino}ethyl)-3-(2-phenylethoxy)propanamide
CID 16035375
n-[2-(Dimethylamino)ethyl]-n-(2-{[2-(4-hydroxy-2-oxo-2,3-dihydro-1,3-benzothiazol-7-yl)ethyl]amino}ethyl)-3-(2-phenylethoxy)propanamide
CID 16035377
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide
CID 44339091
N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide
CID 53307431
N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide
CID 53307432
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide
CID 56659408
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide
CID 56666341
N-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide
CID 56683262
N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide
CID 90655864

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate?
The IUPAC name of 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate (CID 143698445) is 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate.
What is the SMILES notation for 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate?
The canonical SMILES for 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate is C=CC(=O)C1(NCCN(Cc2ccccc2)C(=O)OCCc2ccc(O)c3[nH]c(=O)sc23)CCCCCC1.
What is the InChIKey of 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate?
The InChIKey is BXDXLWJQZQZKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-2-24(34)29(15-8-3-4-9-16-29)30-17-18-32(20-21-10-6-5-7-11-21)28(36)37-19-14-22-12-13-23(33)25-26(22)38-27(35)31-25/h2,5-7,10-13,30,33H,1,3-4,8-9,14-20H2,(H,31,35).
What are the key properties of 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate?
2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate has a molecular weight of 537.68 g/mol, XLogP of 4.91, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate is sourced from PubChem (CID 143698445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).