1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid

C18H25F3N4O3S — CID 166189932

IUPAC1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1scnc1C1CC1)NC1CCN(CC2CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4OS.C2HF3O2/c21-16(19-15-14(12-3-4-12)17-10-22-15)18-13-5-7-20(8-6-13)9-11-1-2-11;3-2(4,5)1(6)7/h10-13H,1-9H2,(H2,18,19,21);(H,6,7)
InChIKeyYJLFOEODIMYZML-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.65
Rot. Bonds5

About 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid

1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 166189932) has the molecular formula C18H25F3N4O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID166189932
Molecular FormulaC18H25F3N4O3S
Molecular Weight434.48 g/mol
Exact Mass434.16
IUPAC Name1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1scnc1C1CC1)NC1CCN(CC2CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4OS.C2HF3O2/c21-16(19-15-14(12-3-4-12)17-10-22-15)18-13-5-7-20(8-6-13)9-11-1-2-11;3-2(4,5)1(6)7/h10-13H,1-9H2,(H2,18,19,21);(H,6,7)
InChIKeyYJLFOEODIMYZML-UHFFFAOYSA-N
XLogP3.65
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]urea
CID 126795861
1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
CID 44530498
2-tert-butyl-N-[1-(cyclopentylmethyl)piperidin-4-yl]-1,3-thiazole-5-carboxamide
CID 126770959
N-[1-(cyclopropylmethyl)piperidin-4-yl]-2-hydroxy-2-phenylacetamide
CID 139005711
2-(aminomethyl)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119854229
2-(cyclopropylcarbamoylamino)thiophene-3-carboxylic acid
CID 62700415
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
7-(cyclopropylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 155855098
1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[1-(2-methylphenyl)-5-propan-2-ylpyrazol-4-yl]urea
CID 119048974
N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid
CID 44543677
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)
CID 154924391
2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]thiophene-3-carboxylic acid
CID 63114341

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid (CID 166189932) is 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid is O=C(Nc1scnc1C1CC1)NC1CCN(CC2CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is YJLFOEODIMYZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS.C2HF3O2/c21-16(19-15-14(12-3-4-12)17-10-22-15)18-13-5-7-20(8-6-13)9-11-1-2-11;3-2(4,5)1(6)7/h10-13H,1-9H2,(H2,18,19,21);(H,6,7).
What are the key properties of 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid?
1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 434.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-cyclopropyl-1,3-thiazol-5-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166189932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).