1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea

C29H23F6N3O3S — CID 59458645

IUPAC1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESO=C(Nc1nc2c(s1)CCC2)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C29H23F6N3O3S/c30-28(31,32)40-21-11-4-9-19(15-21)27(17-18-7-2-1-3-8-18,20-10-5-12-22(16-20)41-29(33,34)35)38-25(39)37-26-36-23-13-6-14-24(23)42-26/h1-5,7-12,15-16H,6,13-14,17H2,(H2,36,37,38,39)
InChIKeyILGOUDMWOAHQAO-UHFFFAOYSA-N
MW607.58 g/mol
LogP7.74
Rot. Bonds8

About 1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea

1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea (PubChem CID 59458645) has the molecular formula C29H23F6N3O3S and a molecular weight of 607.58 g/mol. Its IUPAC name is 1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
PubChem CID59458645
Molecular FormulaC29H23F6N3O3S
Molecular Weight607.58 g/mol
Exact Mass607.14
IUPAC Name1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESO=C(Nc1nc2c(s1)CCC2)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C29H23F6N3O3S/c30-28(31,32)40-21-11-4-9-19(15-21)27(17-18-7-2-1-3-8-18,20-10-5-12-22(16-20)41-29(33,34)35)38-25(39)37-26-36-23-13-6-14-24(23)42-26/h1-5,7-12,15-16H,6,13-14,17H2,(H2,36,37,38,39)
InChIKeyILGOUDMWOAHQAO-UHFFFAOYSA-N
XLogP7.74
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.58
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 58898103
1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 59459229
1-[1-(5-hydroxy-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylurea
CID 143473954
methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate
CID 59458834
3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 59458504
2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid
CID 59458652
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea
CID 58920563
2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 123311618
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 58920086
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-phenoxypropanamide
CID 3302085
1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 88974893
1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
CID 59192651

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The IUPAC name of 1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea (CID 59458645) is 1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea is O=C(Nc1nc2c(s1)CCC2)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The InChIKey is ILGOUDMWOAHQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6N3O3S/c30-28(31,32)40-21-11-4-9-19(15-21)27(17-18-7-2-1-3-8-18,20-10-5-12-22(16-20)41-29(33,34)35)38-25(39)37-26-36-23-13-6-14-24(23)42-26/h1-5,7-12,15-16H,6,13-14,17H2,(H2,36,37,38,39).
What are the key properties of 1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea has a molecular weight of 607.58 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 59458645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).