[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol

C13H22N2O2S2 — CID 107511149

IUPAC[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol
SMILESCOCc1nc(N2CCSC(C)(C)CC2)sc1CO
InChIInChI=1S/C13H22N2O2S2/c1-13(2)4-5-15(6-7-18-13)12-14-10(9-17-3)11(8-16)19-12/h16H,4-9H2,1-3H3
InChIKeyRJAUMCPNEDQOEG-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.50
Rot. Bonds4

About [2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol

[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol (PubChem CID 107511149) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is [2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Name[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol
PubChem CID107511149
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Name[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol
SMILESCOCc1nc(N2CCSC(C)(C)CC2)sc1CO
InChIInChI=1S/C13H22N2O2S2/c1-13(2)4-5-15(6-7-18-13)12-14-10(9-17-3)11(8-16)19-12/h16H,4-9H2,1-3H3
InChIKeyRJAUMCPNEDQOEG-UHFFFAOYSA-N
XLogP2.50
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol?
The IUPAC name of [2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol (CID 107511149) is [2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for [2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol?
The canonical SMILES for [2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol is COCc1nc(N2CCSC(C)(C)CC2)sc1CO.
What is the InChIKey of [2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol?
The InChIKey is RJAUMCPNEDQOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-13(2)4-5-15(6-7-18-13)12-14-10(9-17-3)11(8-16)19-12/h16H,4-9H2,1-3H3.
What are the key properties of [2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol?
[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol has a molecular weight of 302.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 107511149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).