1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea

C14H16F3N5OS — CID 178134814

IUPAC1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea
SMILESC[C@H](NC(=O)Nc1csc(-c2ccn(CC(F)(F)F)n2)n1)C1CC1
InChIInChI=1S/C14H16F3N5OS/c1-8(9-2-3-9)18-13(23)20-11-6-24-12(19-11)10-4-5-22(21-10)7-14(15,16)17/h4-6,8-9H,2-3,7H2,1H3,(H2,18,20,23)/t8-/m0/s1
InChIKeyICFIMXGLFAEEGF-QMMMGPOBSA-N
MW359.38 g/mol
LogP3.49
Rot. Bonds5

About 1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea

1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea (PubChem CID 178134814) has the molecular formula C14H16F3N5OS and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea
PubChem CID178134814
Molecular FormulaC14H16F3N5OS
Molecular Weight359.38 g/mol
Exact Mass359.10
IUPAC Name1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea
SMILESC[C@H](NC(=O)Nc1csc(-c2ccn(CC(F)(F)F)n2)n1)C1CC1
InChIInChI=1S/C14H16F3N5OS/c1-8(9-2-3-9)18-13(23)20-11-6-24-12(19-11)10-4-5-22(21-10)7-14(15,16)17/h4-6,8-9H,2-3,7H2,1H3,(H2,18,20,23)/t8-/m0/s1
InChIKeyICFIMXGLFAEEGF-QMMMGPOBSA-N
XLogP3.49
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea?
The IUPAC name of 1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea (CID 178134814) is 1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea.
What is the SMILES notation for 1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea?
The canonical SMILES for 1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea is C[C@H](NC(=O)Nc1csc(-c2ccn(CC(F)(F)F)n2)n1)C1CC1.
What is the InChIKey of 1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea?
The InChIKey is ICFIMXGLFAEEGF-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16F3N5OS/c1-8(9-2-3-9)18-13(23)20-11-6-24-12(19-11)10-4-5-22(21-10)7-14(15,16)17/h4-6,8-9H,2-3,7H2,1H3,(H2,18,20,23)/t8-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea?
1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea has a molecular weight of 359.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclopropylethyl]-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3-thiazol-4-yl]urea is sourced from PubChem (CID 178134814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).