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

C23H35N5O6S2 — CID 170945201

IUPACtert-butyl N-[2-[[5-[2-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
SMILESCCCCNC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C23H35N5O6S2/c1-7-8-11-24-20(29)28-21-27-15(2)19(35-21)16-9-10-17(33-6)18(14-16)36(31,32)26-13-12-25-22(30)34-23(3,4)5/h9-10,14,26H,7-8,11-13H2,1-6H3,(H,25,30)(H2,24,27,28,29)
InChIKeyVWKRLMYTMBTAJE-UHFFFAOYSA-N
MW541.70 g/mol
LogP3.85
Rot. Bonds11

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

tert-butyl N-[2-[[5-[2-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate (PubChem CID 170945201) has the molecular formula C23H35N5O6S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[2-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[2-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
PubChem CID170945201
Molecular FormulaC23H35N5O6S2
Molecular Weight541.70 g/mol
Exact Mass541.20
IUPAC Nametert-butyl N-[2-[[5-[2-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
SMILESCCCCNC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C23H35N5O6S2/c1-7-8-11-24-20(29)28-21-27-15(2)19(35-21)16-9-10-17(33-6)18(14-16)36(31,32)26-13-12-25-22(30)34-23(3,4)5/h9-10,14,26H,7-8,11-13H2,1-6H3,(H,25,30)(H2,24,27,28,29)
InChIKeyVWKRLMYTMBTAJE-UHFFFAOYSA-N
XLogP3.85
TPSA147.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.85
H-Bond Donors ≤ 54
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-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[2-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate (CID 170945201) is tert-butyl N-[2-[[5-[2-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[2-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[2-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate is CCCCNC(=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-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is VWKRLMYTMBTAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O6S2/c1-7-8-11-24-20(29)28-21-27-15(2)19(35-21)16-9-10-17(33-6)18(14-16)36(31,32)26-13-12-25-22(30)34-23(3,4)5/h9-10,14,26H,7-8,11-13H2,1-6H3,(H,25,30)(H2,24,27,28,29).
What are the key properties of tert-butyl N-[2-[[5-[2-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[[5-[2-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 541.70 g/mol, XLogP of 3.85, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[2-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 170945201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).