1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

C16H25N3O3S2 — CID 70720986

IUPAC1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCc1csc(SCC(=O)N2CCOCC(O)(CN3CCCC3)C2)n1
InChIInChI=1S/C16H25N3O3S2/c1-13-8-23-15(17-13)24-9-14(20)19-6-7-22-12-16(21,11-19)10-18-4-2-3-5-18/h8,21H,2-7,9-12H2,1H3
InChIKeyBHFSYWPUAVWAOQ-UHFFFAOYSA-N
MW371.53 g/mol
LogP1.23
Rot. Bonds5

About 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (PubChem CID 70720986) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
PubChem CID70720986
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCc1csc(SCC(=O)N2CCOCC(O)(CN3CCCC3)C2)n1
InChIInChI=1S/C16H25N3O3S2/c1-13-8-23-15(17-13)24-9-14(20)19-6-7-22-12-16(21,11-19)10-18-4-2-3-5-18/h8,21H,2-7,9-12H2,1H3
InChIKeyBHFSYWPUAVWAOQ-UHFFFAOYSA-N
XLogP1.23
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (CID 70720986) is 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is Cc1csc(SCC(=O)N2CCOCC(O)(CN3CCCC3)C2)n1.
What is the InChIKey of 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The InChIKey is BHFSYWPUAVWAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-13-8-23-15(17-13)24-9-14(20)19-6-7-22-12-16(21,11-19)10-18-4-2-3-5-18/h8,21H,2-7,9-12H2,1H3.
What are the key properties of 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone has a molecular weight of 371.53 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 70720986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).