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

C32H37N5O5S2 — CID 137411830

IUPACpropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1-phenylethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)NC(C)c4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C32H37N5O5S2/c1-20(2)42-31(39)36-24-14-12-23(13-15-24)29-33-19-27(43-29)26-17-16-25(18-28(26)44(40,41)37-32(4,5)6)35-30(38)34-21(3)22-10-8-7-9-11-22/h7-21,37H,1-6H3,(H,36,39)(H2,34,35,38)
InChIKeyQODOMLHTRCPBPW-UHFFFAOYSA-N
MW635.81 g/mol
LogP7.39
Rot. Bonds9

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

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1-phenylethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 137411830) has the molecular formula C32H37N5O5S2 and a molecular weight of 635.81 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1-phenylethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1-phenylethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID137411830
Molecular FormulaC32H37N5O5S2
Molecular Weight635.81 g/mol
Exact Mass635.22
IUPAC Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1-phenylethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)NC(C)c4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C32H37N5O5S2/c1-20(2)42-31(39)36-24-14-12-23(13-15-24)29-33-19-27(43-29)26-17-16-25(18-28(26)44(40,41)37-32(4,5)6)35-30(38)34-21(3)22-10-8-7-9-11-22/h7-21,37H,1-6H3,(H,36,39)(H2,34,35,38)
InChIKeyQODOMLHTRCPBPW-UHFFFAOYSA-N
XLogP7.39
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1-phenylethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1-phenylethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 137411830) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1-phenylethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1-phenylethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1-phenylethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)NC(C)c4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1-phenylethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is QODOMLHTRCPBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5S2/c1-20(2)42-31(39)36-24-14-12-23(13-15-24)29-33-19-27(43-29)26-17-16-25(18-28(26)44(40,41)37-32(4,5)6)35-30(38)34-21(3)22-10-8-7-9-11-22/h7-21,37H,1-6H3,(H,36,39)(H2,34,35,38).
What are the key properties of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1-phenylethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1-phenylethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 635.81 g/mol, XLogP of 7.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1-phenylethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 137411830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).