2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide

C16H27N3O3S — CID 146135361

IUPAC2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide
SMILESCc1nc(CN2CCCN(CC3CCCS3(=O)=O)CC2)oc1C
InChIInChI=1S/C16H27N3O3S/c1-13-14(2)22-16(17-13)12-19-7-4-6-18(8-9-19)11-15-5-3-10-23(15,20)21/h15H,3-12H2,1-2H3
InChIKeyNDFXDZJJGLAFGU-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.38
Rot. Bonds4

About 2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide

2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide (PubChem CID 146135361) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide
PubChem CID146135361
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide
SMILESCc1nc(CN2CCCN(CC3CCCS3(=O)=O)CC2)oc1C
InChIInChI=1S/C16H27N3O3S/c1-13-14(2)22-16(17-13)12-19-7-4-6-18(8-9-19)11-15-5-3-10-23(15,20)21/h15H,3-12H2,1-2H3
InChIKeyNDFXDZJJGLAFGU-UHFFFAOYSA-N
XLogP1.38
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide with MolForge

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-methylpiperidin-4-amine;dihydrochloride
CID 119923701
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 95303806
(3S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-3-ol
CID 107226246
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-3-amine;dihydrochloride
CID 119910249
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylpiperidin-4-amine
CID 114180493
2-(piperazin-1-ylmethyl)thiolane 1,1-dioxide
CID 81040405
[1-(aminomethyl)cyclopentyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 122148379
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-methylpyrrolidin-3-amine
CID 81493821
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propanoic acid
CID 62310484
1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 61204064
N-(cyclopropylmethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-amine;dihydrochloride
CID 119926784
2-[[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 139000453

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide (CID 146135361) is 2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide is Cc1nc(CN2CCCN(CC3CCCS3(=O)=O)CC2)oc1C.
What is the InChIKey of 2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is NDFXDZJJGLAFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-13-14(2)22-16(17-13)12-19-7-4-6-18(8-9-19)11-15-5-3-10-23(15,20)21/h15H,3-12H2,1-2H3.
What are the key properties of 2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide?
2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 341.48 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 146135361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).