[(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate

C20H21N3O4S — CID 75367771

IUPAC[(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@H]2COCCN(c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C20H21N3O4S/c1-25-15-8-6-14(7-9-15)21-20(24)27-16-12-23(10-11-26-13-16)19-22-17-4-2-3-5-18(17)28-19/h2-9,16H,10-13H2,1H3,(H,21,24)/t16-/m1/s1
InChIKeyWUOMURZUVHZZLY-MRXNPFEDSA-N
MW399.47 g/mol
LogP3.76
Rot. Bonds4

About [(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate

[(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 75367771) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is [(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate
PubChem CID75367771
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name[(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@H]2COCCN(c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C20H21N3O4S/c1-25-15-8-6-14(7-9-15)21-20(24)27-16-12-23(10-11-26-13-16)19-22-17-4-2-3-5-18(17)28-19/h2-9,16H,10-13H2,1H3,(H,21,24)/t16-/m1/s1
InChIKeyWUOMURZUVHZZLY-MRXNPFEDSA-N
XLogP3.76
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate with MolForge

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Related Compounds

(6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane
CID 75536962
1-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 43815632
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(4-ethoxyphenyl)oxamide
CID 73167610
1-(1,3-benzothiazol-2-yl)-N-(4-phenoxyphenyl)azetidine-3-carboxamide
CID 90604038
methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate
CID 90610013
N-(4-acetamidophenyl)-1-(1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604030
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)azetidine-3-carboxamide
CID 90604239
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
CID 90606907
1-(1,3-benzothiazol-2-yl)-N-[1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 3222659
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
1-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethoxy)phenyl]piperidine-3-carboxamide
CID 42961937

Frequently Asked Questions

What is the IUPAC name of [(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate (CID 75367771) is [(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@H]2COCCN(c3nc4ccccc4s3)C2)cc1.
What is the InChIKey of [(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate?
The InChIKey is WUOMURZUVHZZLY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-25-15-8-6-14(7-9-15)21-20(24)27-16-12-23(10-11-26-13-16)19-22-17-4-2-3-5-18(17)28-19/h2-9,16H,10-13H2,1H3,(H,21,24)/t16-/m1/s1.
What are the key properties of [(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate?
[(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 399.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 75367771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).