1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride

C90H82Cl2N20O6S2 — CID 157353904

IUPAC1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride
SMILESC1CNCCN1.N#Cc1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2n(Cc2ccccc2)c1=O.N#Cc1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.N#Cc1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.O=C(Cl)c1cccs1
InChIInChI=1S/C25H21N5O2S.2C20H19N5O.C16H10ClN3O.C5H3ClOS.C4H10N2/c26-16-20-22(28-11-13-29(14-12-28)25(32)21-9-5-15-33-21)19-8-4-10-27-23(19)30(24(20)31)17-18-6-2-1-3-7-18;2*21-13-17-18(24-11-9-22-10-12-24)16-7-4-8-23-19(16)25(20(17)26)14-15-5-2-1-3-6-15;17-14-12-7-4-8-19-15(12)20(16(21)13(14)9-18)10-11-5-2-1-3-6-11;6-5(7)4-2-1-3-8-4;1-2-6-4-3-5-1/h1-10,15H,11-14,17H2;2*1-8,22H,9-12,14H2;1-8H,10H2;1-3H;5-6H,1-4H2
InChIKeyBHVVEDJLEDZSKW-UHFFFAOYSA-N
MW1674.82 g/mol
LogP11.07
Rot. Bonds13

About 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride

1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride (PubChem CID 157353904) has the molecular formula C90H82Cl2N20O6S2 and a molecular weight of 1674.82 g/mol. Its IUPAC name is 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride.

Molecular Properties

Compound Name1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride
PubChem CID157353904
Molecular FormulaC90H82Cl2N20O6S2
Molecular Weight1674.82 g/mol
Exact Mass1672.55
IUPAC Name1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride
SMILESC1CNCCN1.N#Cc1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2n(Cc2ccccc2)c1=O.N#Cc1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.N#Cc1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.O=C(Cl)c1cccs1
InChIInChI=1S/C25H21N5O2S.2C20H19N5O.C16H10ClN3O.C5H3ClOS.C4H10N2/c26-16-20-22(28-11-13-29(14-12-28)25(32)21-9-5-15-33-21)19-8-4-10-27-23(19)30(24(20)31)17-18-6-2-1-3-7-18;2*21-13-17-18(24-11-9-22-10-12-24)16-7-4-8-23-19(16)25(20(17)26)14-15-5-2-1-3-6-15;17-14-12-7-4-8-19-15(12)20(16(21)13(14)9-18)10-11-5-2-1-3-6-11;6-5(7)4-2-1-3-8-4;1-2-6-4-3-5-1/h1-10,15H,11-14,17H2;2*1-8,22H,9-12,14H2;1-8H,10H2;1-3H;5-6H,1-4H2
InChIKeyBHVVEDJLEDZSKW-UHFFFAOYSA-N
XLogP11.07
TPSA329.94 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001674.82
LogP ≤ 511.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride?
The IUPAC name of 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride (CID 157353904) is 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride.
What is the SMILES notation for 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride?
The canonical SMILES for 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride is C1CNCCN1.N#Cc1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2n(Cc2ccccc2)c1=O.N#Cc1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.N#Cc1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.O=C(Cl)c1cccs1.
What is the InChIKey of 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride?
The InChIKey is BHVVEDJLEDZSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S.2C20H19N5O.C16H10ClN3O.C5H3ClOS.C4H10N2/c26-16-20-22(28-11-13-29(14-12-28)25(32)21-9-5-15-33-21)19-8-4-10-27-23(19)30(24(20)31)17-18-6-2-1-3-7-18;2*21-13-17-18(24-11-9-22-10-12-24)16-7-4-8-23-19(16)25(20(17)26)14-15-5-2-1-3-6-15;17-14-12-7-4-8-19-15(12)20(16(21)13(14)9-18)10-11-5-2-1-3-6-11;6-5(7)4-2-1-3-8-4;1-2-6-4-3-5-1/h1-10,15H,11-14,17H2;2*1-8,22H,9-12,14H2;1-8H,10H2;1-3H;5-6H,1-4H2.
What are the key properties of 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride?
1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride has a molecular weight of 1674.82 g/mol, XLogP of 11.07, 13 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile);1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile;piperazine;thiophene-2-carbonyl chloride is sourced from PubChem (CID 157353904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).