[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C21H24N4O2S — CID 68824281

IUPAC[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(c3nc4c(s3)CCN(C3=CC=C3)CC4)CC2)no1
InChIInChI=1S/C21H24N4O2S/c1-14-13-18(23-27-14)21(26)25-9-5-15(6-10-25)20-22-17-7-11-24(16-3-2-4-16)12-8-19(17)28-20/h2-4,13,15H,5-12H2,1H3
InChIKeyYGMRKNAPMBRVEG-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.31
Rot. Bonds3

About [4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 68824281) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is [4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID68824281
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(c3nc4c(s3)CCN(C3=CC=C3)CC4)CC2)no1
InChIInChI=1S/C21H24N4O2S/c1-14-13-18(23-27-14)21(26)25-9-5-15(6-10-25)20-22-17-7-11-24(16-3-2-4-16)12-8-19(17)28-20/h2-4,13,15H,5-12H2,1H3
InChIKeyYGMRKNAPMBRVEG-UHFFFAOYSA-N
XLogP3.31
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 68824281) is [4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2CCC(c3nc4c(s3)CCN(C3=CC=C3)CC4)CC2)no1.
What is the InChIKey of [4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is YGMRKNAPMBRVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-13-18(23-27-14)21(26)25-9-5-15(6-10-25)20-22-17-7-11-24(16-3-2-4-16)12-8-19(17)28-20/h2-4,13,15H,5-12H2,1H3.
What are the key properties of [4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 396.52 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 68824281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).