methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate

C15H19N3O5S — CID 110799144

IUPACmethyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(S(=O)(=O)c2ccc3oc(C)nc3c2)CC1
InChIInChI=1S/C15H19N3O5S/c1-11-16-13-10-12(4-5-14(13)23-11)24(20,21)18-7-3-6-17(8-9-18)15(19)22-2/h4-5,10H,3,6-9H2,1-2H3
InChIKeySQZYGIMJMPLXSP-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.60
Rot. Bonds2

About methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate

methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate (PubChem CID 110799144) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate
PubChem CID110799144
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Namemethyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(S(=O)(=O)c2ccc3oc(C)nc3c2)CC1
InChIInChI=1S/C15H19N3O5S/c1-11-16-13-10-12(4-5-14(13)23-11)24(20,21)18-7-3-6-17(8-9-18)15(19)22-2/h4-5,10H,3,6-9H2,1-2H3
InChIKeySQZYGIMJMPLXSP-UHFFFAOYSA-N
XLogP1.60
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole
CID 110760491
1-[4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 110796415
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809951
methyl 4-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799116
methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799101
methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
CID 110818613
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818499
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 40919410
methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate
CID 110799109
N,2-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 83537343

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate (CID 110799144) is methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(S(=O)(=O)c2ccc3oc(C)nc3c2)CC1.
What is the InChIKey of methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate?
The InChIKey is SQZYGIMJMPLXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-11-16-13-10-12(4-5-14(13)23-11)24(20,21)18-7-3-6-17(8-9-18)15(19)22-2/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate?
methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).