[1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate

C20H37N3O5S2Si — CID 173183404

IUPAC[1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
SMILESCC[C@H](C)[C@H](NC(=O)c1csc(N2CC(OS(C)(=O)=O)C2)n1)C(O[SiH](C)C)C(C)(C)C
InChIInChI=1S/C20H37N3O5S2Si/c1-9-13(2)16(17(20(3,4)5)28-31(7)8)22-18(24)15-12-29-19(21-15)23-10-14(11-23)27-30(6,25)26/h12-14,16-17,31H,9-11H2,1-8H3,(H,22,24)/t13-,16-,17?/m0/s1
InChIKeyPFWDACPLKBUPTM-CCBDSKLWSA-N
MW491.75 g/mol
LogP2.87
Rot. Bonds10

About [1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate

[1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate (PubChem CID 173183404) has the molecular formula C20H37N3O5S2Si and a molecular weight of 491.75 g/mol. Its IUPAC name is [1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
PubChem CID173183404
Molecular FormulaC20H37N3O5S2Si
Molecular Weight491.75 g/mol
Exact Mass491.19
IUPAC Name[1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
SMILESCC[C@H](C)[C@H](NC(=O)c1csc(N2CC(OS(C)(=O)=O)C2)n1)C(O[SiH](C)C)C(C)(C)C
InChIInChI=1S/C20H37N3O5S2Si/c1-9-13(2)16(17(20(3,4)5)28-31(7)8)22-18(24)15-12-29-19(21-15)23-10-14(11-23)27-30(6,25)26/h12-14,16-17,31H,9-11H2,1-8H3,(H,22,24)/t13-,16-,17?/m0/s1
InChIKeyPFWDACPLKBUPTM-CCBDSKLWSA-N
XLogP2.87
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.75
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
The IUPAC name of [1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate (CID 173183404) is [1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
The canonical SMILES for [1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate is CC[C@H](C)[C@H](NC(=O)c1csc(N2CC(OS(C)(=O)=O)C2)n1)C(O[SiH](C)C)C(C)(C)C.
What is the InChIKey of [1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
The InChIKey is PFWDACPLKBUPTM-CCBDSKLWSA-N. The full InChI is InChI=1S/C20H37N3O5S2Si/c1-9-13(2)16(17(20(3,4)5)28-31(7)8)22-18(24)15-12-29-19(21-15)23-10-14(11-23)27-30(6,25)26/h12-14,16-17,31H,9-11H2,1-8H3,(H,22,24)/t13-,16-,17?/m0/s1.
What are the key properties of [1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
[1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate has a molecular weight of 491.75 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate is sourced from PubChem (CID 173183404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).