[5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone

C18H20F2N4OS — CID 138002578

IUPAC[5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone
SMILESCc1nsc(NC2CC2)c1C(=O)N1CCN(c2c(F)cccc2F)CC1
InChIInChI=1S/C18H20F2N4OS/c1-11-15(17(26-22-11)21-12-5-6-12)18(25)24-9-7-23(8-10-24)16-13(19)3-2-4-14(16)20/h2-4,12,21H,5-10H2,1H3
InChIKeyMUBHRGWZHDGHDR-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.27
Rot. Bonds4

About [5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone

[5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone (PubChem CID 138002578) has the molecular formula C18H20F2N4OS and a molecular weight of 378.45 g/mol. Its IUPAC name is [5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone
PubChem CID138002578
Molecular FormulaC18H20F2N4OS
Molecular Weight378.45 g/mol
Exact Mass378.13
IUPAC Name[5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone
SMILESCc1nsc(NC2CC2)c1C(=O)N1CCN(c2c(F)cccc2F)CC1
InChIInChI=1S/C18H20F2N4OS/c1-11-15(17(26-22-11)21-12-5-6-12)18(25)24-9-7-23(8-10-24)16-13(19)3-2-4-14(16)20/h2-4,12,21H,5-10H2,1H3
InChIKeyMUBHRGWZHDGHDR-UHFFFAOYSA-N
XLogP3.27
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone (CID 138002578) is [5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone is Cc1nsc(NC2CC2)c1C(=O)N1CCN(c2c(F)cccc2F)CC1.
What is the InChIKey of [5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone?
The InChIKey is MUBHRGWZHDGHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4OS/c1-11-15(17(26-22-11)21-12-5-6-12)18(25)24-9-7-23(8-10-24)16-13(19)3-2-4-14(16)20/h2-4,12,21H,5-10H2,1H3.
What are the key properties of [5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone?
[5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone has a molecular weight of 378.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclopropylamino)-3-methyl-1,2-thiazol-4-yl]-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 138002578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).