3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide

C23H25FN6OS2 — CID 90720981

IUPAC3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCC(CN1CCN(c2nccs2)CC1)NC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1
InChIInChI=1S/C23H25FN6OS2/c1-15(14-29-8-10-30(11-9-29)23-25-7-12-32-23)26-21(31)19-13-17-20(27-28(2)22(17)33-19)16-5-3-4-6-18(16)24/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,26,31)
InChIKeyKMRKNZPDKXZHBQ-UHFFFAOYSA-N
MW484.63 g/mol
LogP3.84
Rot. Bonds6

About 3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide

3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 90720981) has the molecular formula C23H25FN6OS2 and a molecular weight of 484.63 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID90720981
Molecular FormulaC23H25FN6OS2
Molecular Weight484.63 g/mol
Exact Mass484.15
IUPAC Name3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCC(CN1CCN(c2nccs2)CC1)NC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1
InChIInChI=1S/C23H25FN6OS2/c1-15(14-29-8-10-30(11-9-29)23-25-7-12-32-23)26-21(31)19-13-17-20(27-28(2)22(17)33-19)16-5-3-4-6-18(16)24/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,26,31)
InChIKeyKMRKNZPDKXZHBQ-UHFFFAOYSA-N
XLogP3.84
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (CID 90720981) is 3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is CC(CN1CCN(c2nccs2)CC1)NC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1.
What is the InChIKey of 3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is KMRKNZPDKXZHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6OS2/c1-15(14-29-8-10-30(11-9-29)23-25-7-12-32-23)26-21(31)19-13-17-20(27-28(2)22(17)33-19)16-5-3-4-6-18(16)24/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,26,31).
What are the key properties of 3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 484.63 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-methyl-N-[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 90720981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).