1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one

C30H28FN5O2S — CID 42809634

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one
SMILESO=C(CCN(Cc1ccco1)c1nc(-c2cccs2)nc2ccccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C30H28FN5O2S/c31-24-9-2-4-11-26(24)34-15-17-35(18-16-34)28(37)13-14-36(21-22-7-5-19-38-22)30-23-8-1-3-10-25(23)32-29(33-30)27-12-6-20-39-27/h1-12,19-20H,13-18,21H2
InChIKeySGVDJITZTJWXCF-UHFFFAOYSA-N
MW541.65 g/mol
LogP5.84
Rot. Bonds8

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one (PubChem CID 42809634) has the molecular formula C30H28FN5O2S and a molecular weight of 541.65 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one
PubChem CID42809634
Molecular FormulaC30H28FN5O2S
Molecular Weight541.65 g/mol
Exact Mass541.19
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one
SMILESO=C(CCN(Cc1ccco1)c1nc(-c2cccs2)nc2ccccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C30H28FN5O2S/c31-24-9-2-4-11-26(24)34-15-17-35(18-16-34)28(37)13-14-36(21-22-7-5-19-38-22)30-23-8-1-3-10-25(23)32-29(33-30)27-12-6-20-39-27/h1-12,19-20H,13-18,21H2
InChIKeySGVDJITZTJWXCF-UHFFFAOYSA-N
XLogP5.84
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-cyclohexylquinazolin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1465905
2-[2-(4-Fluoro-phenyl)-7-methyl-quinazolin-4-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 648874
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide
CID 3547036
N-(furan-2-ylmethyl)-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine hydrochloride
CID 6602767
2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 6616394
4-[4-(Furan-2-carbonyl)piperazin-1-YL]-2-(4-methylphenyl)quinazoline
CID 8078535
2-(4-benzylpiperazin-1-yl)-N-(furan-2-ylmethyl)quinazolin-4-amine;hydrochloride
CID 11834410
6-fluoro-N-(furan-2-ylmethyl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25178551
2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 654174
4-[4-[furan-2-ylmethyl(methyl)amino]quinazolin-2-yl]-N,N-dimethylbenzamide
CID 3233731
2-[4-(2-Furoyl)-1-piperazinyl]-4-quinazolinylamine
CID 9549683
Furan-2-yl-[4-(2-thiophen-3-ylquinazolin-4-yl)piperazin-1-yl]methanone
CID 25474131

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one (CID 42809634) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one is O=C(CCN(Cc1ccco1)c1nc(-c2cccs2)nc2ccccc12)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one?
The InChIKey is SGVDJITZTJWXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2S/c31-24-9-2-4-11-26(24)34-15-17-35(18-16-34)28(37)13-14-36(21-22-7-5-19-38-22)30-23-8-1-3-10-25(23)32-29(33-30)27-12-6-20-39-27/h1-12,19-20H,13-18,21H2.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one?
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one has a molecular weight of 541.65 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[furan-2-ylmethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one is sourced from PubChem (CID 42809634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).