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

C22H32N4O6S2 — CID 170945198

IUPACtert-butyl N-[2-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
SMILESCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C22H32N4O6S2/c1-7-8-18(27)26-20-25-14(2)19(33-20)15-9-10-16(31-6)17(13-15)34(29,30)24-12-11-23-21(28)32-22(3,4)5/h9-10,13,24H,7-8,11-12H2,1-6H3,(H,23,28)(H,25,26,27)
InChIKeyPVWQXWPYPWJRGB-UHFFFAOYSA-N
MW512.65 g/mol
LogP3.67
Rot. Bonds10

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

tert-butyl N-[2-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate (PubChem CID 170945198) has the molecular formula C22H32N4O6S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
PubChem CID170945198
Molecular FormulaC22H32N4O6S2
Molecular Weight512.65 g/mol
Exact Mass512.18
IUPAC Nametert-butyl N-[2-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
SMILESCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C22H32N4O6S2/c1-7-8-18(27)26-20-25-14(2)19(33-20)15-9-10-16(31-6)17(13-15)34(29,30)24-12-11-23-21(28)32-22(3,4)5/h9-10,13,24H,7-8,11-12H2,1-6H3,(H,23,28)(H,25,26,27)
InChIKeyPVWQXWPYPWJRGB-UHFFFAOYSA-N
XLogP3.67
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.67
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-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate (CID 170945198) is tert-butyl N-[2-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate is CCCC(=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-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is PVWQXWPYPWJRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6S2/c1-7-8-18(27)26-20-25-14(2)19(33-20)15-9-10-16(31-6)17(13-15)34(29,30)24-12-11-23-21(28)32-22(3,4)5/h9-10,13,24H,7-8,11-12H2,1-6H3,(H,23,28)(H,25,26,27).
What are the key properties of tert-butyl N-[2-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 512.65 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 170945198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).