methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate

C29H29N3O4S — CID 135302389

IUPACmethyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCCN(C(=O)c2cccc(-c3nc4ccc(OC)cc4s3)c2)CC1
InChIInChI=1S/C29H29N3O4S/c1-35-23-12-13-24-25(19-23)37-27(30-24)21-10-6-11-22(18-21)28(33)32-15-7-14-31(16-17-32)26(29(34)36-2)20-8-4-3-5-9-20/h3-6,8-13,18-19,26H,7,14-17H2,1-2H3
InChIKeyLBMQLVSJIILACV-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.03
Rot. Bonds6

About methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate

methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate (PubChem CID 135302389) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate
PubChem CID135302389
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Namemethyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCCN(C(=O)c2cccc(-c3nc4ccc(OC)cc4s3)c2)CC1
InChIInChI=1S/C29H29N3O4S/c1-35-23-12-13-24-25(19-23)37-27(30-24)21-10-6-11-22(18-21)28(33)32-15-7-14-31(16-17-32)26(29(34)36-2)20-8-4-3-5-9-20/h3-6,8-13,18-19,26H,7,14-17H2,1-2H3
InChIKeyLBMQLVSJIILACV-UHFFFAOYSA-N
XLogP5.03
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate (CID 135302389) is methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1CCCN(C(=O)c2cccc(-c3nc4ccc(OC)cc4s3)c2)CC1.
What is the InChIKey of methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate?
The InChIKey is LBMQLVSJIILACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-35-23-12-13-24-25(19-23)37-27(30-24)21-10-6-11-22(18-21)28(33)32-15-7-14-31(16-17-32)26(29(34)36-2)20-8-4-3-5-9-20/h3-6,8-13,18-19,26H,7,14-17H2,1-2H3.
What are the key properties of methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate?
methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate has a molecular weight of 515.64 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate is sourced from PubChem (CID 135302389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).