1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea

C29H34F3N5O2S — CID 90062955

IUPAC1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
SMILESCC(C)(C)CN1CCc2nc(NC(=O)Nc3ccccc3N3CC(C)(C)c4c(C(F)(F)F)ccc(O)c43)sc2C1
InChIInChI=1S/C29H34F3N5O2S/c1-27(2,3)15-36-13-12-19-22(14-36)40-26(34-19)35-25(39)33-18-8-6-7-9-20(18)37-16-28(4,5)23-17(29(30,31)32)10-11-21(38)24(23)37/h6-11,38H,12-16H2,1-5H3,(H2,33,34,35,39)
InChIKeyCTNRVLBNQZGBSW-UHFFFAOYSA-N
MW573.69 g/mol
LogP7.34
Rot. Bonds4

About 1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea

1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea (PubChem CID 90062955) has the molecular formula C29H34F3N5O2S and a molecular weight of 573.69 g/mol. Its IUPAC name is 1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
PubChem CID90062955
Molecular FormulaC29H34F3N5O2S
Molecular Weight573.69 g/mol
Exact Mass573.24
IUPAC Name1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
SMILESCC(C)(C)CN1CCc2nc(NC(=O)Nc3ccccc3N3CC(C)(C)c4c(C(F)(F)F)ccc(O)c43)sc2C1
InChIInChI=1S/C29H34F3N5O2S/c1-27(2,3)15-36-13-12-19-22(14-36)40-26(34-19)35-25(39)33-18-8-6-7-9-20(18)37-16-28(4,5)23-17(29(30,31)32)10-11-21(38)24(23)37/h6-11,38H,12-16H2,1-5H3,(H2,33,34,35,39)
InChIKeyCTNRVLBNQZGBSW-UHFFFAOYSA-N
XLogP7.34
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The IUPAC name of 1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea (CID 90062955) is 1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea.
What is the SMILES notation for 1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The canonical SMILES for 1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea is CC(C)(C)CN1CCc2nc(NC(=O)Nc3ccccc3N3CC(C)(C)c4c(C(F)(F)F)ccc(O)c43)sc2C1.
What is the InChIKey of 1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The InChIKey is CTNRVLBNQZGBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2S/c1-27(2,3)15-36-13-12-19-22(14-36)40-26(34-19)35-25(39)33-18-8-6-7-9-20(18)37-16-28(4,5)23-17(29(30,31)32)10-11-21(38)24(23)37/h6-11,38H,12-16H2,1-5H3,(H2,33,34,35,39).
What are the key properties of 1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea has a molecular weight of 573.69 g/mol, XLogP of 7.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea is sourced from PubChem (CID 90062955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).