[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone

C23H23FN4O2S — CID 23286446

IUPAC[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2)sc(NCc2ccccc2)c1C(=O)N1CCNCC1
InChIInChI=1S/C23H23FN4O2S/c24-17-8-6-16(7-9-17)20(29)21-19(25)18(23(30)28-12-10-26-11-13-28)22(31-21)27-14-15-4-2-1-3-5-15/h1-9,26-27H,10-14,25H2
InChIKeyKHGOTYYHVIWMBS-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.36
Rot. Bonds6

About [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone

[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone (PubChem CID 23286446) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone
PubChem CID23286446
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2)sc(NCc2ccccc2)c1C(=O)N1CCNCC1
InChIInChI=1S/C23H23FN4O2S/c24-17-8-6-16(7-9-17)20(29)21-19(25)18(23(30)28-12-10-26-11-13-28)22(31-21)27-14-15-4-2-1-3-5-15/h1-9,26-27H,10-14,25H2
InChIKeyKHGOTYYHVIWMBS-UHFFFAOYSA-N
XLogP3.36
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone (CID 23286446) is [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone is Nc1c(C(=O)c2ccc(F)cc2)sc(NCc2ccccc2)c1C(=O)N1CCNCC1.
What is the InChIKey of [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is KHGOTYYHVIWMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c24-17-8-6-16(7-9-17)20(29)21-19(25)18(23(30)28-12-10-26-11-13-28)22(31-21)27-14-15-4-2-1-3-5-15/h1-9,26-27H,10-14,25H2.
What are the key properties of [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone?
[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 438.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 23286446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).