N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C19H26F3N5O3S — CID 166264767

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1n[nH]c(C)c1CNC(=O)c1ccc(CN2CCN(C)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5OS.C2HF3O2/c1-12-15(13(2)20-19-12)10-18-17(23)16-5-4-14(24-16)11-22-8-6-21(3)7-9-22;3-2(4,5)1(6)7/h4-5H,6-11H2,1-3H3,(H,18,23)(H,19,20);(H,6,7)
InChIKeyKBBGOCOPUSYQHI-UHFFFAOYSA-N
MW461.51 g/mol
LogP2.40
Rot. Bonds5

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166264767) has the molecular formula C19H26F3N5O3S and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166264767
Molecular FormulaC19H26F3N5O3S
Molecular Weight461.51 g/mol
Exact Mass461.17
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1n[nH]c(C)c1CNC(=O)c1ccc(CN2CCN(C)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5OS.C2HF3O2/c1-12-15(13(2)20-19-12)10-18-17(23)16-5-4-14(24-16)11-22-8-6-21(3)7-9-22;3-2(4,5)1(6)7/h4-5H,6-11H2,1-3H3,(H,18,23)(H,19,20);(H,6,7)
InChIKeyKBBGOCOPUSYQHI-UHFFFAOYSA-N
XLogP2.40
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 166264767) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1n[nH]c(C)c1CNC(=O)c1ccc(CN2CCN(C)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KBBGOCOPUSYQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS.C2HF3O2/c1-12-15(13(2)20-19-12)10-18-17(23)16-5-4-14(24-16)11-22-8-6-21(3)7-9-22;3-2(4,5)1(6)7/h4-5H,6-11H2,1-3H3,(H,18,23)(H,19,20);(H,6,7).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 461.51 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166264767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).