propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate

C27H34N4O6S2 — CID 137412064

IUPACpropan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)OC(C)C)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C27H34N4O6S2/c1-16(2)36-25(32)29-19-10-8-18(9-11-19)24-28-15-22(38-24)21-13-12-20(30-26(33)37-17(3)4)14-23(21)39(34,35)31-27(5,6)7/h8-17,31H,1-7H3,(H,29,32)(H,30,33)
InChIKeyJAJWHZLWFOPQKO-UHFFFAOYSA-N
MW574.73 g/mol
LogP6.47
Rot. Bonds8

About propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate

propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate (PubChem CID 137412064) has the molecular formula C27H34N4O6S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
PubChem CID137412064
Molecular FormulaC27H34N4O6S2
Molecular Weight574.73 g/mol
Exact Mass574.19
IUPAC Namepropan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)OC(C)C)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C27H34N4O6S2/c1-16(2)36-25(32)29-19-10-8-18(9-11-19)24-28-15-22(38-24)21-13-12-20(30-26(33)37-17(3)4)14-23(21)39(34,35)31-27(5,6)7/h8-17,31H,1-7H3,(H,29,32)(H,30,33)
InChIKeyJAJWHZLWFOPQKO-UHFFFAOYSA-N
XLogP6.47
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate (CID 137412064) is propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)OC(C)C)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The InChIKey is JAJWHZLWFOPQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6S2/c1-16(2)36-25(32)29-19-10-8-18(9-11-19)24-28-15-22(38-24)21-13-12-20(30-26(33)37-17(3)4)14-23(21)39(34,35)31-27(5,6)7/h8-17,31H,1-7H3,(H,29,32)(H,30,33).
What are the key properties of propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?
propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate has a molecular weight of 574.73 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 137412064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).