propan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate

C25H36N4O4S2 — CID 166513629

IUPACpropan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2nnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(SC(C)C)c1
InChIInChI=1S/C25H36N4O4S2/c1-14(2)32-24(30)26-18-9-7-17(8-10-18)22-28-29-23(35-22)20-12-11-19(13-21(20)34-16(5)6)27-25(31)33-15(3)4/h11-18H,7-10H2,1-6H3,(H,26,30)(H,27,31)
InChIKeyXWZBBMYWXXMUIV-UHFFFAOYSA-N
MW520.72 g/mol
LogP6.82
Rot. Bonds8

About propan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate

propan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate (PubChem CID 166513629) has the molecular formula C25H36N4O4S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate
PubChem CID166513629
Molecular FormulaC25H36N4O4S2
Molecular Weight520.72 g/mol
Exact Mass520.22
IUPAC Namepropan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2nnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(SC(C)C)c1
InChIInChI=1S/C25H36N4O4S2/c1-14(2)32-24(30)26-18-9-7-17(8-10-18)22-28-29-23(35-22)20-12-11-19(13-21(20)34-16(5)6)27-25(31)33-15(3)4/h11-18H,7-10H2,1-6H3,(H,26,30)(H,27,31)
InChIKeyXWZBBMYWXXMUIV-UHFFFAOYSA-N
XLogP6.82
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl N-[3-methoxy-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 170361952
propan-2-yl N-[4-[5-(4-methyl-2-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 167262003
propan-2-yl N-[3-acetamido-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 170361875
[3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid
CID 175354429
propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 156832426
[4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 170312191
propan-2-yl N-[3-cyclopropylsulfanyl-4-[2-[4-(methylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 167263056
propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169263435
propan-2-yl N-[4-[5-(4-amino-2-fluorophenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169263311
methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl carbonochloridate
CID 158526795
propan-2-yl N-[4-[5-[2-fluoro-4-(1,3-oxazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169263363
propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate
CID 139296077

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate (CID 166513629) is propan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2nnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(SC(C)C)c1.
What is the InChIKey of propan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate?
The InChIKey is XWZBBMYWXXMUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S2/c1-14(2)32-24(30)26-18-9-7-17(8-10-18)22-28-29-23(35-22)20-12-11-19(13-21(20)34-16(5)6)27-25(31)33-15(3)4/h11-18H,7-10H2,1-6H3,(H,26,30)(H,27,31).
What are the key properties of propan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate?
propan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate has a molecular weight of 520.72 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate is sourced from PubChem (CID 166513629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).