1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile

C27H22N6O2S — CID 143011061

IUPAC1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2c(=O)c(C#N)c(N3CCN(C(=O)C4=CC=CCS4)CC3)c3cccnc32)cc1
InChIInChI=1S/C27H22N6O2S/c28-16-19-6-8-20(9-7-19)18-33-25-21(4-3-10-30-25)24(22(17-29)26(33)34)31-11-13-32(14-12-31)27(35)23-5-1-2-15-36-23/h1-10H,11-15,18H2
InChIKeyDWCXYYPXSYLVRW-UHFFFAOYSA-N
MW494.58 g/mol
LogP3.02
Rot. Bonds4

About 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile

1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile (PubChem CID 143011061) has the molecular formula C27H22N6O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile
PubChem CID143011061
Molecular FormulaC27H22N6O2S
Molecular Weight494.58 g/mol
Exact Mass494.15
IUPAC Name1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2c(=O)c(C#N)c(N3CCN(C(=O)C4=CC=CCS4)CC3)c3cccnc32)cc1
InChIInChI=1S/C27H22N6O2S/c28-16-19-6-8-20(9-7-19)18-33-25-21(4-3-10-30-25)24(22(17-29)26(33)34)31-11-13-32(14-12-31)27(35)23-5-1-2-15-36-23/h1-10H,11-15,18H2
InChIKeyDWCXYYPXSYLVRW-UHFFFAOYSA-N
XLogP3.02
TPSA106.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
CID 59699648
1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081879
4-(4-acetylpiperazin-1-yl)-1-benzyl-6-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile
CID 143011038
azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 162306393
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 58799195
azane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 159792567
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile
CID 58799173
1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
CID 59699670
2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
CID 21081944
1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(quinoline-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081886
1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 89052513
1-[(4-cyanophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 82589444

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile (CID 143011061) is 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile is N#Cc1ccc(Cn2c(=O)c(C#N)c(N3CCN(C(=O)C4=CC=CCS4)CC3)c3cccnc32)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile?
The InChIKey is DWCXYYPXSYLVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2S/c28-16-19-6-8-20(9-7-19)18-33-25-21(4-3-10-30-25)24(22(17-29)26(33)34)31-11-13-32(14-12-31)27(35)23-5-1-2-15-36-23/h1-10H,11-15,18H2.
What are the key properties of 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile?
1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile has a molecular weight of 494.58 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 143011061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).