[(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate

C21H27N3O5S — CID 11561101

IUPAC[(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)C[C@@H]3CC[C@H](OC(C)=O)C3)nc12
InChIInChI=1S/C21H27N3O5S/c1-13(25)29-15-4-3-14(11-15)12-18(26)22-21-23-19-17(27-2)6-5-16(20(19)30-21)24-7-9-28-10-8-24/h5-6,14-15H,3-4,7-12H2,1-2H3,(H,22,23,26)/t14-,15+/m1/s1
InChIKeyYJKMWBUEUAAONG-CABCVRRESA-N
MW433.53 g/mol
LogP3.20
Rot. Bonds6

About [(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate

[(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate (PubChem CID 11561101) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is [(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate
PubChem CID11561101
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name[(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)C[C@@H]3CC[C@H](OC(C)=O)C3)nc12
InChIInChI=1S/C21H27N3O5S/c1-13(25)29-15-4-3-14(11-15)12-18(26)22-21-23-19-17(27-2)6-5-16(20(19)30-21)24-7-9-28-10-8-24/h5-6,14-15H,3-4,7-12H2,1-2H3,(H,22,23,26)/t14-,15+/m1/s1
InChIKeyYJKMWBUEUAAONG-CABCVRRESA-N
XLogP3.20
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxycyclohexyl) N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamate
CID 11361800
(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283121
1-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 10172866
4-(18F)fluoro-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162675230
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 22283227
N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-2-(oxan-4-yl)acetamide
CID 11257802
1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283206
methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate
CID 175024604
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
CID 86584913
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide
CID 142252388
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide
CID 11618368
methyl N-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-piperidin-4-ylethyl]carbamate
CID 87471895

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate?
The IUPAC name of [(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate (CID 11561101) is [(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate.
What is the SMILES notation for [(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate?
The canonical SMILES for [(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate is COc1ccc(N2CCOCC2)c2sc(NC(=O)C[C@@H]3CC[C@H](OC(C)=O)C3)nc12.
What is the InChIKey of [(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate?
The InChIKey is YJKMWBUEUAAONG-CABCVRRESA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-13(25)29-15-4-3-14(11-15)12-18(26)22-21-23-19-17(27-2)6-5-16(20(19)30-21)24-7-9-28-10-8-24/h5-6,14-15H,3-4,7-12H2,1-2H3,(H,22,23,26)/t14-,15+/m1/s1.
What are the key properties of [(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate?
[(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate has a molecular weight of 433.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate is sourced from PubChem (CID 11561101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).