1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea

C19H19F3N4O2S — CID 162661121

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H19F3N4O2S/c1-12-15(6-4-13-5-7-16(24-10-13)19(20,21)22)29-18(25-12)26-17(27)23-8-9-28-11-14-2-3-14/h5,7,10,14H,2-3,8-9,11H2,1H3,(H2,23,25,26,27)
InChIKeyDUYRCFZGJRAQKZ-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.81
Rot. Bonds6

About 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea

1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea (PubChem CID 162661121) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea
PubChem CID162661121
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H19F3N4O2S/c1-12-15(6-4-13-5-7-16(24-10-13)19(20,21)22)29-18(25-12)26-17(27)23-8-9-28-11-14-2-3-14/h5,7,10,14H,2-3,8-9,11H2,1H3,(H2,23,25,26,27)
InChIKeyDUYRCFZGJRAQKZ-UHFFFAOYSA-N
XLogP3.81
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea (CID 162661121) is 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea is Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea?
The InChIKey is DUYRCFZGJRAQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c1-12-15(6-4-13-5-7-16(24-10-13)19(20,21)22)29-18(25-12)26-17(27)23-8-9-28-11-14-2-3-14/h5,7,10,14H,2-3,8-9,11H2,1H3,(H2,23,25,26,27).
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea?
1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea has a molecular weight of 424.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 162661121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).