methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate

C21H19ClN2O4S — CID 163895301

IUPACmethyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2nc(C3CC3)oc2SC2C=CC(Cl)=CN=C2)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-26-20(25)14-4-7-16(8-5-14)27-12-18-21(28-19(24-18)13-2-3-13)29-17-9-6-15(22)10-23-11-17/h4-11,13,17H,2-3,12H2,1H3
InChIKeyQFCBYIZYILQSTG-UHFFFAOYSA-N
MW430.91 g/mol
LogP5.10
Rot. Bonds7

About methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate

methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate (PubChem CID 163895301) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate
PubChem CID163895301
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Namemethyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2nc(C3CC3)oc2SC2C=CC(Cl)=CN=C2)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-26-20(25)14-4-7-16(8-5-14)27-12-18-21(28-19(24-18)13-2-3-13)29-17-9-6-15(22)10-23-11-17/h4-11,13,17H,2-3,12H2,1H3
InChIKeyQFCBYIZYILQSTG-UHFFFAOYSA-N
XLogP5.10
TPSA73.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.91
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate with MolForge

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Related Compounds

4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid
CID 150858027
methyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate
CID 59756933
methyl 4-[(5-chlorothiophen-2-yl)methoxy]benzoate
CID 55372452
methyl 5-[[4-(4-chlorobenzoyl)phenoxy]methyl]furan-2-carboxylate
CID 7919225
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]benzoate
CID 75175960
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
methyl 4-[[5-(cyclododecylcarbamoyl)furan-2-yl]methoxy]benzoate
CID 17024109
methyl 4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 55470076
methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate
CID 118798751
methyl 2-cyclopropyl-4-methyl-1,3-oxazole-5-carboxylate
CID 130703206
methyl 6-cyclopropylnaphthalene-2-carboxylate
CID 54752886
methyl 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]benzoate
CID 60724693

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate (CID 163895301) is methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2nc(C3CC3)oc2SC2C=CC(Cl)=CN=C2)cc1.
What is the InChIKey of methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate?
The InChIKey is QFCBYIZYILQSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-26-20(25)14-4-7-16(8-5-14)27-12-18-21(28-19(24-18)13-2-3-13)29-17-9-6-15(22)10-23-11-17/h4-11,13,17H,2-3,12H2,1H3.
What are the key properties of methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate?
methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate has a molecular weight of 430.91 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate is sourced from PubChem (CID 163895301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).