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

C28H31N5O6S3 — CID 137411743

IUPAC1,3-thiazol-2-ylmethyl 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)OCc4nccs4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C28H31N5O6S3/c1-17(2)39-27(35)31-19-8-6-18(7-9-19)25-30-15-22(41-25)21-11-10-20(14-23(21)42(36,37)33-28(3,4)5)32-26(34)38-16-24-29-12-13-40-24/h6-15,17,33H,16H2,1-5H3,(H,31,35)(H,32,34)
InChIKeyPFHNKKDPFSVKCK-UHFFFAOYSA-N
MW629.79 g/mol
LogP6.72
Rot. Bonds9

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

1,3-thiazol-2-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate (PubChem CID 137411743) has the molecular formula C28H31N5O6S3 and a molecular weight of 629.79 g/mol. Its IUPAC name is 1,3-thiazol-2-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-2-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
PubChem CID137411743
Molecular FormulaC28H31N5O6S3
Molecular Weight629.79 g/mol
Exact Mass629.14
IUPAC Name1,3-thiazol-2-ylmethyl 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)OCc4nccs4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C28H31N5O6S3/c1-17(2)39-27(35)31-19-8-6-18(7-9-19)25-30-15-22(41-25)21-11-10-20(14-23(21)42(36,37)33-28(3,4)5)32-26(34)38-16-24-29-12-13-40-24/h6-15,17,33H,16H2,1-5H3,(H,31,35)(H,32,34)
InChIKeyPFHNKKDPFSVKCK-UHFFFAOYSA-N
XLogP6.72
TPSA148.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-2-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The IUPAC name of 1,3-thiazol-2-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate (CID 137411743) is 1,3-thiazol-2-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate.
What is the SMILES notation for 1,3-thiazol-2-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The canonical SMILES for 1,3-thiazol-2-ylmethyl 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)OCc4nccs4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of 1,3-thiazol-2-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The InChIKey is PFHNKKDPFSVKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6S3/c1-17(2)39-27(35)31-19-8-6-18(7-9-19)25-30-15-22(41-25)21-11-10-20(14-23(21)42(36,37)33-28(3,4)5)32-26(34)38-16-24-29-12-13-40-24/h6-15,17,33H,16H2,1-5H3,(H,31,35)(H,32,34).
What are the key properties of 1,3-thiazol-2-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?
1,3-thiazol-2-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate has a molecular weight of 629.79 g/mol, XLogP of 6.72, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-2-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 137411743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).