tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate

C21H30N4O6S2 — CID 170945207

IUPACtert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate
SMILESCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C21H30N4O6S2/c1-7-17(26)25-19-24-13(2)18(32-19)14-8-9-15(30-6)16(12-14)33(28,29)23-11-10-22-20(27)31-21(3,4)5/h8-9,12,23H,7,10-11H2,1-6H3,(H,22,27)(H,24,25,26)
InChIKeyAVWBUZODORULTM-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.28
Rot. Bonds9

About tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate (PubChem CID 170945207) has the molecular formula C21H30N4O6S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate
PubChem CID170945207
Molecular FormulaC21H30N4O6S2
Molecular Weight498.63 g/mol
Exact Mass498.16
IUPAC Nametert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate
SMILESCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C21H30N4O6S2/c1-7-17(26)25-19-24-13(2)18(32-19)14-8-9-15(30-6)16(12-14)33(28,29)23-11-10-22-20(27)31-21(3,4)5/h8-9,12,23H,7,10-11H2,1-6H3,(H,22,27)(H,24,25,26)
InChIKeyAVWBUZODORULTM-UHFFFAOYSA-N
XLogP3.28
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate (CID 170945207) is tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate is CCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1.
What is the InChIKey of tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is AVWBUZODORULTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O6S2/c1-7-17(26)25-19-24-13(2)18(32-19)14-8-9-15(30-6)16(12-14)33(28,29)23-11-10-22-20(27)31-21(3,4)5/h8-9,12,23H,7,10-11H2,1-6H3,(H,22,27)(H,24,25,26).
What are the key properties of tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 498.63 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 170945207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).