methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate

C19H23N3O3S — CID 112825063

IUPACmethyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)Nc2nc3c(s2)CCCCC3)cc1
InChIInChI=1S/C19H23N3O3S/c1-25-17(23)14-9-7-13(8-10-14)11-12-20-18(24)22-19-21-15-5-3-2-4-6-16(15)26-19/h7-10H,2-6,11-12H2,1H3,(H2,20,21,22,24)
InChIKeyCZZZMWKZGLGIQS-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.56
Rot. Bonds5

About methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate

methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate (PubChem CID 112825063) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate
PubChem CID112825063
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Namemethyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)Nc2nc3c(s2)CCCCC3)cc1
InChIInChI=1S/C19H23N3O3S/c1-25-17(23)14-9-7-13(8-10-14)11-12-20-18(24)22-19-21-15-5-3-2-4-6-16(15)26-19/h7-10H,2-6,11-12H2,1H3,(H2,20,21,22,24)
InChIKeyCZZZMWKZGLGIQS-UHFFFAOYSA-N
XLogP3.56
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate with MolForge

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Related Compounds

methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
CID 95907167
methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate
CID 8749309
1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 20966617
methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080666
4-(acetamidomethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 167896966
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 128743141
4-(aminomethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)benzamide;hydrochloride
CID 119300560
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methoxyacetamide
CID 47379488
1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824556
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824597
methyl 4-[(2-acetamido-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]benzoate
CID 90525321

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate?
The IUPAC name of methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate (CID 112825063) is methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)Nc2nc3c(s2)CCCCC3)cc1.
What is the InChIKey of methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate?
The InChIKey is CZZZMWKZGLGIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-25-17(23)14-9-7-13(8-10-14)11-12-20-18(24)22-19-21-15-5-3-2-4-6-16(15)26-19/h7-10H,2-6,11-12H2,1H3,(H2,20,21,22,24).
What are the key properties of methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate?
methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate has a molecular weight of 373.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate is sourced from PubChem (CID 112825063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).