1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea

C19H25F3N4O3S2 — CID 11397428

IUPAC1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea
SMILESCCN(CC)CCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1
InChIInChI=1S/C19H25F3N4O3S2/c1-5-26(6-2)10-9-23-17(27)25-18-24-12(3)16(30-18)13-7-8-15(31(4,28)29)14(11-13)19(20,21)22/h7-8,11H,5-6,9-10H2,1-4H3,(H2,23,24,25,27)
InChIKeyJDKDQCCQNMZQNT-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.00
Rot. Bonds8

About 1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea

1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea (PubChem CID 11397428) has the molecular formula C19H25F3N4O3S2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea
PubChem CID11397428
Molecular FormulaC19H25F3N4O3S2
Molecular Weight478.56 g/mol
Exact Mass478.13
IUPAC Name1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea
SMILESCCN(CC)CCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1
InChIInChI=1S/C19H25F3N4O3S2/c1-5-26(6-2)10-9-23-17(27)25-18-24-12(3)16(30-18)13-7-8-15(31(4,28)29)14(11-13)19(20,21)22/h7-8,11H,5-6,9-10H2,1-4H3,(H2,23,24,25,27)
InChIKeyJDKDQCCQNMZQNT-UHFFFAOYSA-N
XLogP4.00
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea (CID 11397428) is 1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea is CCN(CC)CCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea?
The InChIKey is JDKDQCCQNMZQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O3S2/c1-5-26(6-2)10-9-23-17(27)25-18-24-12(3)16(30-18)13-7-8-15(31(4,28)29)14(11-13)19(20,21)22/h7-8,11H,5-6,9-10H2,1-4H3,(H2,23,24,25,27).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea?
1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea has a molecular weight of 478.56 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11397428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).