[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate

C29H37N5O5S2 — CID 175045178

IUPAC[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate
SMILESC[C@H](NC(=O)Nc1ccc(-c2cnc(C3CCC(OC(N)=O)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C29H37N5O5S2/c1-18(19-8-6-5-7-9-19)32-28(36)33-21-12-15-23(25(16-21)41(37,38)34-29(2,3)4)24-17-31-26(40-24)20-10-13-22(14-11-20)39-27(30)35/h5-9,12,15-18,20,22,34H,10-11,13-14H2,1-4H3,(H2,30,35)(H2,32,33,36)/t18-,20?,22?/m0/s1
InChIKeyBIFHWQFFQSTHRV-NLMOZGTASA-N
MW599.78 g/mol
LogP5.89
Rot. Bonds8

About [4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate

[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate (PubChem CID 175045178) has the molecular formula C29H37N5O5S2 and a molecular weight of 599.78 g/mol. Its IUPAC name is [4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate
PubChem CID175045178
Molecular FormulaC29H37N5O5S2
Molecular Weight599.78 g/mol
Exact Mass599.22
IUPAC Name[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate
SMILESC[C@H](NC(=O)Nc1ccc(-c2cnc(C3CCC(OC(N)=O)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C29H37N5O5S2/c1-18(19-8-6-5-7-9-19)32-28(36)33-21-12-15-23(25(16-21)41(37,38)34-29(2,3)4)24-17-31-26(40-24)20-10-13-22(14-11-20)39-27(30)35/h5-9,12,15-18,20,22,34H,10-11,13-14H2,1-4H3,(H2,30,35)(H2,32,33,36)/t18-,20?,22?/m0/s1
InChIKeyBIFHWQFFQSTHRV-NLMOZGTASA-N
XLogP5.89
TPSA152.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea
CID 138464898
1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea
CID 139295979
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane
CID 157355184
1-[3-(tert-butylamino)oxysulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(1-phenylethyl)urea
CID 167083645
(4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide
CID 155429218
[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate
CID 175043481
[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl] N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155425821
[4-[5-(4-bromo-2-propan-2-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl] carbamate
CID 168724964
[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-(oxetan-3-yl)carbamic acid
CID 154976450
propan-2-yl N-[(3S,6R)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate
CID 138462642
[4-[5-[2-cyclopropylsulfonyl-4-[(1,5-dimethylpyrazol-3-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate
CID 175354474
propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate
CID 139296097

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate?
The IUPAC name of [4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate (CID 175045178) is [4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate.
What is the SMILES notation for [4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate?
The canonical SMILES for [4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate is C[C@H](NC(=O)Nc1ccc(-c2cnc(C3CCC(OC(N)=O)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1)c1ccccc1.
What is the InChIKey of [4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate?
The InChIKey is BIFHWQFFQSTHRV-NLMOZGTASA-N. The full InChI is InChI=1S/C29H37N5O5S2/c1-18(19-8-6-5-7-9-19)32-28(36)33-21-12-15-23(25(16-21)41(37,38)34-29(2,3)4)24-17-31-26(40-24)20-10-13-22(14-11-20)39-27(30)35/h5-9,12,15-18,20,22,34H,10-11,13-14H2,1-4H3,(H2,30,35)(H2,32,33,36)/t18-,20?,22?/m0/s1.
What are the key properties of [4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate?
[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate has a molecular weight of 599.78 g/mol, XLogP of 5.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate is sourced from PubChem (CID 175045178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).