1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea

C28H37N5O3S2 — CID 139295979

IUPAC1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea
SMILESC[C@H](Cc1ccccn1)NC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H37N5O3S2/c1-19(16-21-12-8-9-15-29-21)31-27(34)32-22-13-14-23(25(17-22)38(35,36)33-28(2,3)4)24-18-30-26(37-24)20-10-6-5-7-11-20/h8-9,12-15,17-20,33H,5-7,10-11,16H2,1-4H3,(H2,31,32,34)/t19-/m1/s1
InChIKeyUERCOGYLHQWZAF-LJQANCHMSA-N
MW555.77 g/mol
LogP6.08
Rot. Bonds8

About 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea

1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea (PubChem CID 139295979) has the molecular formula C28H37N5O3S2 and a molecular weight of 555.77 g/mol. Its IUPAC name is 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea
PubChem CID139295979
Molecular FormulaC28H37N5O3S2
Molecular Weight555.77 g/mol
Exact Mass555.23
IUPAC Name1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea
SMILESC[C@H](Cc1ccccn1)NC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H37N5O3S2/c1-19(16-21-12-8-9-15-29-21)31-27(34)32-22-13-14-23(25(17-22)38(35,36)33-28(2,3)4)24-18-30-26(37-24)20-10-6-5-7-11-20/h8-9,12-15,17-20,33H,5-7,10-11,16H2,1-4H3,(H2,31,32,34)/t19-/m1/s1
InChIKeyUERCOGYLHQWZAF-LJQANCHMSA-N
XLogP6.08
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.77
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate
CID 175043481
[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-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 159191200
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
1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea
CID 155429003
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
[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid
CID 154976441
1-[3-(tert-butylamino)oxysulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(1-phenylethyl)urea
CID 167083645
[(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
(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-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 155100743

Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea?
The IUPAC name of 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea (CID 139295979) is 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea?
The canonical SMILES for 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea is C[C@H](Cc1ccccn1)NC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea?
The InChIKey is UERCOGYLHQWZAF-LJQANCHMSA-N. The full InChI is InChI=1S/C28H37N5O3S2/c1-19(16-21-12-8-9-15-29-21)31-27(34)32-22-13-14-23(25(17-22)38(35,36)33-28(2,3)4)24-18-30-26(37-24)20-10-6-5-7-11-20/h8-9,12-15,17-20,33H,5-7,10-11,16H2,1-4H3,(H2,31,32,34)/t19-/m1/s1.
What are the key properties of 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea?
1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea has a molecular weight of 555.77 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(2R)-1-pyridin-2-ylpropan-2-yl]urea is sourced from PubChem (CID 139295979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).