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

C28H36N4O3S2 — CID 138464898

IUPAC1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(S(=O)(=O)NC(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C28H36N4O3S2/c1-19(20-11-7-5-8-12-20)30-27(33)31-22-15-16-23(25(17-22)37(34,35)32-28(2,3)4)24-18-29-26(36-24)21-13-9-6-10-14-21/h5,7-8,11-12,15-19,21,32H,6,9-10,13-14H2,1-4H3,(H2,30,31,33)/t19-/m0/s1
InChIKeyUHMUMTPTWPJZKB-IBGZPJMESA-N
MW540.76 g/mol
LogP6.82
Rot. Bonds7

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

1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea (PubChem CID 138464898) has the molecular formula C28H36N4O3S2 and a molecular weight of 540.76 g/mol. Its IUPAC name is 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea
PubChem CID138464898
Molecular FormulaC28H36N4O3S2
Molecular Weight540.76 g/mol
Exact Mass540.22
IUPAC Name1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(S(=O)(=O)NC(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C28H36N4O3S2/c1-19(20-11-7-5-8-12-20)30-27(33)31-22-15-16-23(25(17-22)37(34,35)32-28(2,3)4)24-18-29-26(36-24)21-13-9-6-10-14-21/h5,7-8,11-12,15-19,21,32H,6,9-10,13-14H2,1-4H3,(H2,30,31,33)/t19-/m0/s1
InChIKeyUHMUMTPTWPJZKB-IBGZPJMESA-N
XLogP6.82
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.76
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate
CID 175045178
1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea
CID 139295979
1-[3-(tert-butylamino)oxysulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(1-phenylethyl)urea
CID 167083645
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-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea
CID 167083671
(4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide
CID 155429218
1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea
CID 155429003
[(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-[2-(tert-butylsulfamoyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 155100743
1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 155429207
[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-(oxetan-3-yl)carbamic acid
CID 154976450
[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate
CID 175043481

Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea (CID 138464898) is 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea is C[C@H](NC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(S(=O)(=O)NC(C)(C)C)c1)c1ccccc1.
What is the InChIKey of 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea?
The InChIKey is UHMUMTPTWPJZKB-IBGZPJMESA-N. The full InChI is InChI=1S/C28H36N4O3S2/c1-19(20-11-7-5-8-12-20)30-27(33)31-22-15-16-23(25(17-22)37(34,35)32-28(2,3)4)24-18-29-26(36-24)21-13-9-6-10-14-21/h5,7-8,11-12,15-19,21,32H,6,9-10,13-14H2,1-4H3,(H2,30,31,33)/t19-/m0/s1.
What are the key properties of 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea?
1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea has a molecular weight of 540.76 g/mol, XLogP of 6.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 138464898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).