5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid

C18H21F3N4O3S — CID 172895064

IUPAC5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C(=O)Nc2ccc(CN3CCNCC3)cc2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4OS.C2HF3O2/c1-12-10-18-16(22-12)15(21)19-14-4-2-13(3-5-14)11-20-8-6-17-7-9-20;3-2(4,5)1(6)7/h2-5,10,17H,6-9,11H2,1H3,(H,19,21);(H,6,7)
InChIKeyIFGQFMNEHARVQS-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.74
Rot. Bonds4

About 5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 172895064) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID172895064
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C(=O)Nc2ccc(CN3CCNCC3)cc2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4OS.C2HF3O2/c1-12-10-18-16(22-12)15(21)19-14-4-2-13(3-5-14)11-20-8-6-17-7-9-20;3-2(4,5)1(6)7/h2-5,10,17H,6-9,11H2,1H3,(H,19,21);(H,6,7)
InChIKeyIFGQFMNEHARVQS-UHFFFAOYSA-N
XLogP2.74
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
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CID 163963196
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 172895064) is 5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cnc(C(=O)Nc2ccc(CN3CCNCC3)cc2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IFGQFMNEHARVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS.C2HF3O2/c1-12-10-18-16(22-12)15(21)19-14-4-2-13(3-5-14)11-20-8-6-17-7-9-20;3-2(4,5)1(6)7/h2-5,10,17H,6-9,11H2,1H3,(H,19,21);(H,6,7).
What are the key properties of 5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 430.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(piperazin-1-ylmethyl)phenyl]-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172895064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).