N-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide

C22H24BrN5O2S — CID 127042005

IUPACN-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide
SMILESCOc1cnc2ccc(=O)n(CCN3CCN(C(=S)Nc4ccc(Br)cc4)CC3)c2c1
InChIInChI=1S/C22H24BrN5O2S/c1-30-18-14-20-19(24-15-18)6-7-21(29)28(20)13-10-26-8-11-27(12-9-26)22(31)25-17-4-2-16(23)3-5-17/h2-7,14-15H,8-13H2,1H3,(H,25,31)
InChIKeyXYBNTIJUBJFFOQ-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.18
Rot. Bonds5

About N-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide

N-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide (PubChem CID 127042005) has the molecular formula C22H24BrN5O2S and a molecular weight of 502.44 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide
PubChem CID127042005
Molecular FormulaC22H24BrN5O2S
Molecular Weight502.44 g/mol
Exact Mass501.08
IUPAC NameN-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide
SMILESCOc1cnc2ccc(=O)n(CCN3CCN(C(=S)Nc4ccc(Br)cc4)CC3)c2c1
InChIInChI=1S/C22H24BrN5O2S/c1-30-18-14-20-19(24-15-18)6-7-21(29)28(20)13-10-26-8-11-27(12-9-26)22(31)25-17-4-2-16(23)3-5-17/h2-7,14-15H,8-13H2,1H3,(H,25,31)
InChIKeyXYBNTIJUBJFFOQ-UHFFFAOYSA-N
XLogP3.18
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 127039737
1-[2-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one;dihydrochloride
CID 67498576
1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one;hydrochloride
CID 68853701
tert-butyl N-[(3S,4S)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 68993144
2-fluoro-5-[[[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]benzonitrile
CID 68735240
7-(difluoromethoxy)-1-(2-piperidin-1-ylethyl)-1,5-naphthyridin-2-one
CID 174589359
1-[2-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one
CID 59398079
ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate
CID 1315067
1-[2-(4-amino-3-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;hydrochloride
CID 172706824
1-(6-azidohexyl)-7-methoxy-1,5-naphthyridin-2-one
CID 122437083
1-[2-(4-aminopiperidin-1-yl)ethyl]-7-methoxy-1,5-naphthyridin-2-one;7-methoxy-1-[2-[4-[(6-oxido-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-6-ium-7-yl)methylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 158471847
tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 86642274

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide (CID 127042005) is N-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide is COc1cnc2ccc(=O)n(CCN3CCN(C(=S)Nc4ccc(Br)cc4)CC3)c2c1.
What is the InChIKey of N-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide?
The InChIKey is XYBNTIJUBJFFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O2S/c1-30-18-14-20-19(24-15-18)6-7-21(29)28(20)13-10-26-8-11-27(12-9-26)22(31)25-17-4-2-16(23)3-5-17/h2-7,14-15H,8-13H2,1H3,(H,25,31).
What are the key properties of N-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide?
N-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide has a molecular weight of 502.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 127042005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).