tert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid

C22H31N3O6S2 — CID 146452193

IUPACtert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1nc(-c2ccc(OCCN3CCOCC3)c(S(C)(=O)=O)c2)cs1)C(=O)O
InChIInChI=1S/C22H31N3O6S2/c1-22(2,3)25(21(26)27)14-20-23-17(15-32-20)16-5-6-18(19(13-16)33(4,28)29)31-12-9-24-7-10-30-11-8-24/h5-6,13,15H,7-12,14H2,1-4H3,(H,26,27)
InChIKeyBDSMTIZTDKWGBU-UHFFFAOYSA-N
MW497.64 g/mol
LogP3.20
Rot. Bonds8

About tert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid

tert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid (PubChem CID 146452193) has the molecular formula C22H31N3O6S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid
PubChem CID146452193
Molecular FormulaC22H31N3O6S2
Molecular Weight497.64 g/mol
Exact Mass497.17
IUPAC Nametert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1nc(-c2ccc(OCCN3CCOCC3)c(S(C)(=O)=O)c2)cs1)C(=O)O
InChIInChI=1S/C22H31N3O6S2/c1-22(2,3)25(21(26)27)14-20-23-17(15-32-20)16-5-6-18(19(13-16)33(4,28)29)31-12-9-24-7-10-30-11-8-24/h5-6,13,15H,7-12,14H2,1-4H3,(H,26,27)
InChIKeyBDSMTIZTDKWGBU-UHFFFAOYSA-N
XLogP3.20
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid (CID 146452193) is tert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid is CC(C)(C)N(Cc1nc(-c2ccc(OCCN3CCOCC3)c(S(C)(=O)=O)c2)cs1)C(=O)O.
What is the InChIKey of tert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid?
The InChIKey is BDSMTIZTDKWGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6S2/c1-22(2,3)25(21(26)27)14-20-23-17(15-32-20)16-5-6-18(19(13-16)33(4,28)29)31-12-9-24-7-10-30-11-8-24/h5-6,13,15H,7-12,14H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid?
tert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid has a molecular weight of 497.64 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid is sourced from PubChem (CID 146452193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).