4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline

C18H17ClF2N4S — CID 56554013

IUPAC4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline
SMILESFC(F)c1nc(N2CCN(Cc3ccc(Cl)s3)CC2)c2ccccc2n1
InChIInChI=1S/C18H17ClF2N4S/c19-15-6-5-12(26-15)11-24-7-9-25(10-8-24)18-13-3-1-2-4-14(13)22-17(23-18)16(20)21/h1-6,16H,7-11H2
InChIKeyQRZLDZHSJBXWPP-UHFFFAOYSA-N
MW394.88 g/mol
LogP4.60
Rot. Bonds4

About 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline

4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline (PubChem CID 56554013) has the molecular formula C18H17ClF2N4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline
PubChem CID56554013
Molecular FormulaC18H17ClF2N4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline
SMILESFC(F)c1nc(N2CCN(Cc3ccc(Cl)s3)CC2)c2ccccc2n1
InChIInChI=1S/C18H17ClF2N4S/c19-15-6-5-12(26-15)11-24-7-9-25(10-8-24)18-13-3-1-2-4-14(13)22-17(23-18)16(20)21/h1-6,16H,7-11H2
InChIKeyQRZLDZHSJBXWPP-UHFFFAOYSA-N
XLogP4.60
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline?
The IUPAC name of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline (CID 56554013) is 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline.
What is the SMILES notation for 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline?
The canonical SMILES for 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline is FC(F)c1nc(N2CCN(Cc3ccc(Cl)s3)CC2)c2ccccc2n1.
What is the InChIKey of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline?
The InChIKey is QRZLDZHSJBXWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N4S/c19-15-6-5-12(26-15)11-24-7-9-25(10-8-24)18-13-3-1-2-4-14(13)22-17(23-18)16(20)21/h1-6,16H,7-11H2.
What are the key properties of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline?
4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline has a molecular weight of 394.88 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(difluoromethyl)quinazoline is sourced from PubChem (CID 56554013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).