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

C30H33N5O6S2 — CID 137411749

IUPACpyridin-3-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)OCc4cccnc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C30H33N5O6S2/c1-19(2)41-29(37)33-22-10-8-21(9-11-22)27-32-17-25(42-27)24-13-12-23(15-26(24)43(38,39)35-30(3,4)5)34-28(36)40-18-20-7-6-14-31-16-20/h6-17,19,35H,18H2,1-5H3,(H,33,37)(H,34,36)
InChIKeyKAPNRHAIHJWXBX-UHFFFAOYSA-N
MW623.76 g/mol
LogP6.65
Rot. Bonds9

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

pyridin-3-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate (PubChem CID 137411749) has the molecular formula C30H33N5O6S2 and a molecular weight of 623.76 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
PubChem CID137411749
Molecular FormulaC30H33N5O6S2
Molecular Weight623.76 g/mol
Exact Mass623.19
IUPAC Namepyridin-3-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)OCc4cccnc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C30H33N5O6S2/c1-19(2)41-29(37)33-22-10-8-21(9-11-22)27-32-17-25(42-27)24-13-12-23(15-26(24)43(38,39)35-30(3,4)5)34-28(36)40-18-20-7-6-14-31-16-20/h6-17,19,35H,18H2,1-5H3,(H,33,37)(H,34,36)
InChIKeyKAPNRHAIHJWXBX-UHFFFAOYSA-N
XLogP6.65
TPSA148.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate (CID 137411749) is pyridin-3-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 pyridin-3-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The canonical SMILES for pyridin-3-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)OCc4cccnc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The InChIKey is KAPNRHAIHJWXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6S2/c1-19(2)41-29(37)33-22-10-8-21(9-11-22)27-32-17-25(42-27)24-13-12-23(15-26(24)43(38,39)35-30(3,4)5)34-28(36)40-18-20-7-6-14-31-16-20/h6-17,19,35H,18H2,1-5H3,(H,33,37)(H,34,36).
What are the key properties of pyridin-3-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?
pyridin-3-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate has a molecular weight of 623.76 g/mol, XLogP of 6.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 137411749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).