[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

C17H17N3O3S — CID 811223

IUPAC[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc2oc(SCc3nc(C(=O)N4CCCC4)co3)nc2c1
InChIInChI=1S/C17H17N3O3S/c1-11-4-5-14-12(8-11)19-17(23-14)24-10-15-18-13(9-22-15)16(21)20-6-2-3-7-20/h4-5,8-9H,2-3,6-7,10H2,1H3
InChIKeyDERMDXKPZWTSIG-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.65
Rot. Bonds4

About [2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 811223) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is [2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID811223
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc2oc(SCc3nc(C(=O)N4CCCC4)co3)nc2c1
InChIInChI=1S/C17H17N3O3S/c1-11-4-5-14-12(8-11)19-17(23-14)24-10-15-18-13(9-22-15)16(21)20-6-2-3-7-20/h4-5,8-9H,2-3,6-7,10H2,1H3
InChIKeyDERMDXKPZWTSIG-UHFFFAOYSA-N
XLogP3.65
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 4041630
[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199097
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1200723
[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 1200747
(4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 1200687
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3540578
N-hydroxy-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 177370191
[2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42769689
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 1200691
[2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832010
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 1199190

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (CID 811223) is [2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc2oc(SCc3nc(C(=O)N4CCCC4)co3)nc2c1.
What is the InChIKey of [2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DERMDXKPZWTSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-11-4-5-14-12(8-11)19-17(23-14)24-10-15-18-13(9-22-15)16(21)20-6-2-3-7-20/h4-5,8-9H,2-3,6-7,10H2,1H3.
What are the key properties of [2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 343.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 811223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).