3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide

C29H23F3N4O3S — CID 66605383

IUPAC3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1cc(C(N)=O)c2[nH]c3cc(C(=O)N4CCOCC4)ccc3c2c1
InChIInChI=1S/C29H23F3N4O3S/c1-15-25(40-27(34-15)16-2-5-19(6-3-16)29(30,31)32)18-12-21-20-7-4-17(28(38)36-8-10-39-11-9-36)14-23(20)35-24(21)22(13-18)26(33)37/h2-7,12-14,35H,8-11H2,1H3,(H2,33,37)
InChIKeyBLTOZUCHLXHTFL-UHFFFAOYSA-N
MW564.59 g/mol
LogP6.01
Rot. Bonds4

About 3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide

3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide (PubChem CID 66605383) has the molecular formula C29H23F3N4O3S and a molecular weight of 564.59 g/mol. Its IUPAC name is 3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide
PubChem CID66605383
Molecular FormulaC29H23F3N4O3S
Molecular Weight564.59 g/mol
Exact Mass564.14
IUPAC Name3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1cc(C(N)=O)c2[nH]c3cc(C(=O)N4CCOCC4)ccc3c2c1
InChIInChI=1S/C29H23F3N4O3S/c1-15-25(40-27(34-15)16-2-5-19(6-3-16)29(30,31)32)18-12-21-20-7-4-17(28(38)36-8-10-39-11-9-36)14-23(20)35-24(21)22(13-18)26(33)37/h2-7,12-14,35H,8-11H2,1H3,(H2,33,37)
InChIKeyBLTOZUCHLXHTFL-UHFFFAOYSA-N
XLogP6.01
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide (CID 66605383) is 3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1cc(C(N)=O)c2[nH]c3cc(C(=O)N4CCOCC4)ccc3c2c1.
What is the InChIKey of 3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide?
The InChIKey is BLTOZUCHLXHTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O3S/c1-15-25(40-27(34-15)16-2-5-19(6-3-16)29(30,31)32)18-12-21-20-7-4-17(28(38)36-8-10-39-11-9-36)14-23(20)35-24(21)22(13-18)26(33)37/h2-7,12-14,35H,8-11H2,1H3,(H2,33,37).
What are the key properties of 3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide?
3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide has a molecular weight of 564.59 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 66605383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).