N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide

C18H19N3O3S — CID 126770081

IUPACN-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide
SMILESCn1c(=O)oc2c(C(=O)Nc3nc4c(s3)CCCCCC4)cccc21
InChIInChI=1S/C18H19N3O3S/c1-21-13-9-6-7-11(15(13)24-18(21)23)16(22)20-17-19-12-8-4-2-3-5-10-14(12)25-17/h6-7,9H,2-5,8,10H2,1H3,(H,19,20,22)
InChIKeyHVCBYDBBEXKWEF-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.50
Rot. Bonds2

About N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide

N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide (PubChem CID 126770081) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound NameN-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide
PubChem CID126770081
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide
SMILESCn1c(=O)oc2c(C(=O)Nc3nc4c(s3)CCCCCC4)cccc21
InChIInChI=1S/C18H19N3O3S/c1-21-13-9-6-7-11(15(13)24-18(21)23)16(22)20-17-19-12-8-4-2-3-5-10-14(12)25-17/h6-7,9H,2-5,8,10H2,1H3,(H,19,20,22)
InChIKeyHVCBYDBBEXKWEF-UHFFFAOYSA-N
XLogP3.50
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide?
The IUPAC name of N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide (CID 126770081) is N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide is Cn1c(=O)oc2c(C(=O)Nc3nc4c(s3)CCCCCC4)cccc21.
What is the InChIKey of N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide?
The InChIKey is HVCBYDBBEXKWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-21-13-9-6-7-11(15(13)24-18(21)23)16(22)20-17-19-12-8-4-2-3-5-10-14(12)25-17/h6-7,9H,2-5,8,10H2,1H3,(H,19,20,22).
What are the key properties of N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide?
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 126770081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).